2-(benzylamino)-5-nitrobenzoic acid

C14H12N2O4 — CID 2942337

IUPAC2-(benzylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C14H12N2O4/c17-14(18)12-8-11(16(19)20)6-7-13(12)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,17,18)
InChIKeyYVJGCQAEHPDHCM-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.91
Rot. Bonds5

About 2-(benzylamino)-5-nitrobenzoic acid

2-(benzylamino)-5-nitrobenzoic acid (PubChem CID 2942337) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(benzylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(benzylamino)-5-nitrobenzoic acid
PubChem CID2942337
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-(benzylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C14H12N2O4/c17-14(18)12-8-11(16(19)20)6-7-13(12)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,17,18)
InChIKeyYVJGCQAEHPDHCM-UHFFFAOYSA-N
XLogP2.91
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.91
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 2-(benzylamino)-5-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-(benzylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(benzylamino)-5-nitrobenzoic acid (CID 2942337) is 2-(benzylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(benzylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(benzylamino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-5-nitrobenzoic acid?
The InChIKey is YVJGCQAEHPDHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-14(18)12-8-11(16(19)20)6-7-13(12)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,17,18).
What are the key properties of 2-(benzylamino)-5-nitrobenzoic acid?
2-(benzylamino)-5-nitrobenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 2942337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).