2-Isocyano-1-methyl-3-nitrobenzene
TL;DR: 2-Isocyano-1-methyl-3-nitrobenzene (CAS 3218-14-2) is a chemical compound with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isocyano-1-methyl-3-nitrobenzene
Also Known As: o-Tolunitrile, 6-nitro-, 2-isocyano-1-methyl-3-nitrobenzene, NIOSH/DA3742640, 1-Isocyano-2-methyl-6-nitrobenzene, Phenyl isocyanide, 2-methyl-6-nitro-
| Molecular Formula | C8H6N2O2 |
|---|---|
| Molecular Weight | 162.04 g/mol |
| LogP | 2.45401 |
| Topological Polar Surface Area | 47.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 162.04292 |
| Heavy Atoms | 12 |
| Complexity | 365.81088 |
Chemical Identifiers
| CAS Number | 3218-14-2 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)[N+](=O)[O-])[N+]#[C-] |
Product Overview
2-Isocyano-1-methyl-3-nitrobenzene (CAS 3218-14-2), with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol. IUPAC: 2-isocyano-1-methyl-3-nitrobenzene.
Chemical Property Profile of 2-Isocyano-1-methyl-3-nitrobenzene
Property Insights of 2-Isocyano-1-methyl-3-nitrobenzene
The XLogP value of 2.45401 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isocyano-1-methyl-3-nitrobenzene. With a topological polar surface area (TPSA) of 47.5 Ų, 2-Isocyano-1-methyl-3-nitrobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isocyano-1-methyl-3-nitrobenzene has 0 hydrogen bond donor(s) and 2 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 2-Isocyano-1-methyl-3-nitrobenzene?
The CAS number of 2-Isocyano-1-methyl-3-nitrobenzene is 3218-14-2.
What is the molecular formula of 2-Isocyano-1-methyl-3-nitrobenzene?
The molecular formula of 2-Isocyano-1-methyl-3-nitrobenzene is C8H6N2O2.
What is the molecular weight of 2-Isocyano-1-methyl-3-nitrobenzene?
The molecular weight of 2-Isocyano-1-methyl-3-nitrobenzene is 162.04 g/mol.
Where can I buy 2-Isocyano-1-methyl-3-nitrobenzene?
You can request a quote for 2-Isocyano-1-methyl-3-nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isocyano-1-methyl-3-nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Isocyano-1-methyl-3-nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.