2-amino-4-nitrobenzoic acid

C7H6N2O4 — CID 12076

IUPAC2-amino-4-nitrobenzoic acid
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)
InChIKeyUEALKTCRMBVTFN-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.88
Rot. Bonds2

About 2-amino-4-nitrobenzoic acid

2-amino-4-nitrobenzoic acid (PubChem CID 12076) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-amino-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-amino-4-nitrobenzoic acid
PubChem CID12076
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name2-amino-4-nitrobenzoic acid
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)
InChIKeyUEALKTCRMBVTFN-UHFFFAOYSA-N
XLogP0.88
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.88
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 2-amino-4-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-nitrobenzoic acid?
The IUPAC name of 2-amino-4-nitrobenzoic acid (CID 12076) is 2-amino-4-nitrobenzoic acid.
What is the SMILES notation for 2-amino-4-nitrobenzoic acid?
The canonical SMILES for 2-amino-4-nitrobenzoic acid is Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-amino-4-nitrobenzoic acid?
The InChIKey is UEALKTCRMBVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11).
What are the key properties of 2-amino-4-nitrobenzoic acid?
2-amino-4-nitrobenzoic acid has a molecular weight of 182.14 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-nitrobenzoic acid is sourced from PubChem (CID 12076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).