4-(3-aminophenyl)-2-nitrobenzoic acid

C13H10N2O4 — CID 53224928

IUPAC4-(3-aminophenyl)-2-nitrobenzoic acid
SMILESNc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H10N2O4/c14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(7-9)15(18)19/h1-7H,14H2,(H,16,17)
InChIKeyNAKGEJCJUZJAGH-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.54
Rot. Bonds3

About 4-(3-aminophenyl)-2-nitrobenzoic acid

4-(3-aminophenyl)-2-nitrobenzoic acid (PubChem CID 53224928) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-(3-aminophenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-aminophenyl)-2-nitrobenzoic acid
PubChem CID53224928
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name4-(3-aminophenyl)-2-nitrobenzoic acid
SMILESNc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H10N2O4/c14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(7-9)15(18)19/h1-7H,14H2,(H,16,17)
InChIKeyNAKGEJCJUZJAGH-UHFFFAOYSA-N
XLogP2.54
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.54
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-(3-aminophenyl)-2-nitrobenzoic 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-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-(3-aminophenyl)-2-hydroxybenzoic acid
CID 53224908
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
4-carboxy-3-nitrophenolate
CID 54708016
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3-aminophenyl)-2-nitrobenzoic acid (CID 53224928) is 4-(3-aminophenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-aminophenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-aminophenyl)-2-nitrobenzoic acid is Nc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-aminophenyl)-2-nitrobenzoic acid?
The InChIKey is NAKGEJCJUZJAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(7-9)15(18)19/h1-7H,14H2,(H,16,17).
What are the key properties of 4-(3-aminophenyl)-2-nitrobenzoic acid?
4-(3-aminophenyl)-2-nitrobenzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 53224928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).