Benzene, 1-isocyano-3-nitro-
TL;DR: Benzene, 1-isocyano-3-nitro- (CAS 2008-59-5) is a chemical compound with molecular formula C7H4N2O2 and molecular weight 148.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyano-3-nitrobenzene
Also Known As: 1-Isocyano-3-nitrobenzene, m-Nitrophenyl isocyanide, 3-Nitrophenylisocyanide, Benzene, 1-isocyano-3-nitro-, 3-nitrobenzeneisonitrile
| Molecular Formula | C7H4N2O2 |
|---|---|
| Molecular Weight | 148.03 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 50.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 148.02728 |
| Heavy Atoms | 11 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 2008-59-5 |
|---|---|
| SMILES | [C-]#[N+]C1=CC(=CC=C1)[N+](=O)[O-] |
| InChIKey | YZCSJSFXYQDTCK-UHFFFAOYSA-N |
Product Overview
Benzene, 1-isocyano-3-nitro- (CAS 2008-59-5), with molecular formula C7H4N2O2 and molecular weight 148.03 g/mol. IUPAC: 1-isocyano-3-nitrobenzene.
Chemical Property Profile of Benzene, 1-isocyano-3-nitro-
Property Insights of Benzene, 1-isocyano-3-nitro-
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzene, 1-isocyano-3-nitro-. With a topological polar surface area (TPSA) of 50.2 Ų, Benzene, 1-isocyano-3-nitro- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-isocyano-3-nitro- has 0 hydrogen bond donor(s) and 3 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 Benzene, 1-isocyano-3-nitro-?
The CAS number of Benzene, 1-isocyano-3-nitro- is 2008-59-5.
What is the molecular formula of Benzene, 1-isocyano-3-nitro-?
The molecular formula of Benzene, 1-isocyano-3-nitro- is C7H4N2O2.
What is the molecular weight of Benzene, 1-isocyano-3-nitro-?
The molecular weight of Benzene, 1-isocyano-3-nitro- is 148.03 g/mol.
Where can I buy Benzene, 1-isocyano-3-nitro-?
You can request a quote for Benzene, 1-isocyano-3-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-isocyano-3-nitro-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-isocyano-3-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.