1(3H)-Isobenzofuranone, 3-methyl-6-nitro-
TL;DR: 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- (CAS 58335-58-3) is a chemical compound with molecular formula C9H7NO4 and molecular weight 193.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-6-nitro-3H-2-benzofuran-1-one
Also Known As: 3-methyl-6-nitro-phthalide, 3-methyl-6-nitrophthalide, 6-Nitro-3-methyl-phthalid, 3-Methyl-6-nitro-3H-isobenzofuran-1-one, 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-
| Molecular Formula | C9H7NO4 |
|---|---|
| Molecular Weight | 193.04 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 193.0375 |
| Heavy Atoms | 14 |
| Complexity | 272.0 |
Chemical Identifiers
| CAS Number | 58335-58-3 |
|---|---|
| SMILES | CC1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1 |
| InChIKey | DJBQBNLHDSCAJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1(3H)-Isobenzofuranone, 3-methyl-6-nitro- (CAS 58335-58-3), with molecular formula C9H7NO4 and molecular weight 193.04 g/mol. IUPAC: 3-methyl-6-nitro-3H-2-benzofuran-1-one.
Chemical Property Profile of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-
Property Insights of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-. Following Lipinski's Rule of Five, 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-?
The CAS number of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- is 58335-58-3.
What is the molecular formula of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-?
The molecular formula of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- is C9H7NO4.
What is the molecular weight of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-?
The molecular weight of 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- is 193.04 g/mol.
Where can I buy 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-?
You can request a quote for 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-?
Yes, KEHONG BIO provides custom synthesis services for 1(3H)-Isobenzofuranone, 3-methyl-6-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.