4-amino-3-chlorobenzoic acid

C7H6ClNO2 — CID 17211

IUPAC4-amino-3-chlorobenzoic acid
SMILESNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKeyYIYBPEDZAUFQLO-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.62
Rot. Bonds1

About 4-amino-3-chlorobenzoic acid

4-amino-3-chlorobenzoic acid (PubChem CID 17211) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 4-amino-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-amino-3-chlorobenzoic acid
PubChem CID17211
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name4-amino-3-chlorobenzoic acid
SMILESNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKeyYIYBPEDZAUFQLO-UHFFFAOYSA-N
XLogP1.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-3-chlorobenzoic 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-Aminobenzoic Acid
CID 978
Chloramben
CID 8630
Aminobenzoate Potassium
CID 23663628
Sodium 4-aminobenzoate
CID 517441
4-Aminobenzoate
CID 4876
4-Amino-2-chlorobenzoic acid
CID 17154
2-Amino-4-chlorobenzoic acid
CID 66646
3-Amino-4-chlorobenzoic acid
CID 76092
2-Amino-5-chlorobenzoic acid
CID 12476
4-Amino-3-fluorobenzoic acid
CID 9971
4-Amino-3-iodobenzoic Acid
CID 16461
4-Amino-3,5-dichlorobenzoic acid
CID 42061

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chlorobenzoic acid?
The IUPAC name of 4-amino-3-chlorobenzoic acid (CID 17211) is 4-amino-3-chlorobenzoic acid.
What is the SMILES notation for 4-amino-3-chlorobenzoic acid?
The canonical SMILES for 4-amino-3-chlorobenzoic acid is Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-amino-3-chlorobenzoic acid?
The InChIKey is YIYBPEDZAUFQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11).
What are the key properties of 4-amino-3-chlorobenzoic acid?
4-amino-3-chlorobenzoic acid has a molecular weight of 171.58 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chlorobenzoic acid is sourced from PubChem (CID 17211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).