4-(2-methyl-4-nitroanilino)benzoic acid

C14H12N2O4 — CID 43358878

IUPAC4-(2-methyl-4-nitroanilino)benzoic acid
SMILESCc1cc([N+](=O)[O-])ccc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12N2O4/c1-9-8-12(16(19)20)6-7-13(9)15-11-4-2-10(3-5-11)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyBQMMAIACLBHXBA-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.35
Rot. Bonds4

About 4-(2-methyl-4-nitroanilino)benzoic acid

4-(2-methyl-4-nitroanilino)benzoic acid (PubChem CID 43358878) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-(2-methyl-4-nitroanilino)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-4-nitroanilino)benzoic acid
PubChem CID43358878
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4-(2-methyl-4-nitroanilino)benzoic acid
SMILESCc1cc([N+](=O)[O-])ccc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12N2O4/c1-9-8-12(16(19)20)6-7-13(9)15-11-4-2-10(3-5-11)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyBQMMAIACLBHXBA-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-methyl-4-nitroanilino)benzoic acid 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-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)hydrazine
CID 57020323
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-nitroanilino)benzoic acid?
The IUPAC name of 4-(2-methyl-4-nitroanilino)benzoic acid (CID 43358878) is 4-(2-methyl-4-nitroanilino)benzoic acid.
What is the SMILES notation for 4-(2-methyl-4-nitroanilino)benzoic acid?
The canonical SMILES for 4-(2-methyl-4-nitroanilino)benzoic acid is Cc1cc([N+](=O)[O-])ccc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methyl-4-nitroanilino)benzoic acid?
The InChIKey is BQMMAIACLBHXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-8-12(16(19)20)6-7-13(9)15-11-4-2-10(3-5-11)14(17)18/h2-8,15H,1H3,(H,17,18).
What are the key properties of 4-(2-methyl-4-nitroanilino)benzoic acid?
4-(2-methyl-4-nitroanilino)benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-nitroanilino)benzoic acid is sourced from PubChem (CID 43358878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).