4-azido-2-methyl-1-nitrobenzene

C7H6N4O2 — CID 80583441

IUPAC4-azido-2-methyl-1-nitrobenzene
SMILESCc1cc(N=[N+]=[N-])ccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N4O2/c1-5-4-6(9-10-8)2-3-7(5)11(12)13/h2-4H,1H3
InChIKeyWGPRWLWECGEUCN-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.85
Rot. Bonds2

About 4-azido-2-methyl-1-nitrobenzene

4-azido-2-methyl-1-nitrobenzene (PubChem CID 80583441) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-azido-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-azido-2-methyl-1-nitrobenzene
PubChem CID80583441
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name4-azido-2-methyl-1-nitrobenzene
SMILESCc1cc(N=[N+]=[N-])ccc1[N+](=O)[O-]
InChIInChI=1S/C7H6N4O2/c1-5-4-6(9-10-8)2-3-7(5)11(12)13/h2-4H,1H3
InChIKeyWGPRWLWECGEUCN-UHFFFAOYSA-N
XLogP2.85
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-azido-2-methyl-1-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-azido-2-fluoro-1-nitrobenzene
CID 15088119
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
4-azido-1-nitro-2-propoxybenzene
CID 80583524
4-azido-1-butyl-2-nitrobenzene
CID 123790313
(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
CID 3036675
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805
5-azido-2-nitrobenzoic acid;pyrrolidine-2,5-dione
CID 175215119
4-azido-2-methylbenzenesulfonic acid
CID 151456174
5-azido-2-methylphenol
CID 90382117
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
4-azido-2-methyl-1-phenylbenzene
CID 151430322

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-methyl-1-nitrobenzene?
The IUPAC name of 4-azido-2-methyl-1-nitrobenzene (CID 80583441) is 4-azido-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-azido-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-azido-2-methyl-1-nitrobenzene is Cc1cc(N=[N+]=[N-])ccc1[N+](=O)[O-].
What is the InChIKey of 4-azido-2-methyl-1-nitrobenzene?
The InChIKey is WGPRWLWECGEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-5-4-6(9-10-8)2-3-7(5)11(12)13/h2-4H,1H3.
What are the key properties of 4-azido-2-methyl-1-nitrobenzene?
4-azido-2-methyl-1-nitrobenzene has a molecular weight of 178.15 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-methyl-1-nitrobenzene is sourced from PubChem (CID 80583441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).