4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine

C13H13N3O2 — CID 89316368

IUPAC4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2ccccc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H13N3O2/c1-9-6-7-11(10(14)8-9)15-12-4-2-3-5-13(12)16(17)18/h2-8,15H,14H2,1H3
InChIKeyIJIOFNIMVCXNJS-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.23
Rot. Bonds3

About 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine

4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine (PubChem CID 89316368) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
PubChem CID89316368
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
SMILESCc1ccc(Nc2ccccc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H13N3O2/c1-9-6-7-11(10(14)8-9)15-12-4-2-3-5-13(12)16(17)18/h2-8,15H,14H2,1H3
InChIKeyIJIOFNIMVCXNJS-UHFFFAOYSA-N
XLogP3.23
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine 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

carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine
CID 43168899
3-fluoro-2-methyl-N-(2-nitrophenyl)aniline
CID 68895859
2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
CID 69022597
4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
CID 54903075
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 29067178
bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline
CID 160739862
4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843400
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine?
The IUPAC name of 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine (CID 89316368) is 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine is Cc1ccc(Nc2ccccc2[N+](=O)[O-])c(N)c1.
What is the InChIKey of 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine?
The InChIKey is IJIOFNIMVCXNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-6-7-11(10(14)8-9)15-12-4-2-3-5-13(12)16(17)18/h2-8,15H,14H2,1H3.
What are the key properties of 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine?
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine has a molecular weight of 243.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine is sourced from PubChem (CID 89316368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).