3-amino-5-chlorobenzoic acid

C7H6ClNO2 — CID 10986726

IUPAC3-amino-5-chlorobenzoic acid
SMILESNc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C7H6ClNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
InChIKeyATFAXWNNFCBZNY-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.62
Rot. Bonds1

About 3-amino-5-chlorobenzoic acid

3-amino-5-chlorobenzoic acid (PubChem CID 10986726) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 3-amino-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-amino-5-chlorobenzoic acid
PubChem CID10986726
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name3-amino-5-chlorobenzoic acid
SMILESNc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C7H6ClNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
InChIKeyATFAXWNNFCBZNY-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chlorobenzoic acid?
The IUPAC name of 3-amino-5-chlorobenzoic acid (CID 10986726) is 3-amino-5-chlorobenzoic acid.
What is the SMILES notation for 3-amino-5-chlorobenzoic acid?
The canonical SMILES for 3-amino-5-chlorobenzoic acid is Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-chlorobenzoic acid?
The InChIKey is ATFAXWNNFCBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11).
What are the key properties of 3-amino-5-chlorobenzoic acid?
3-amino-5-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 3-amino-5-chlorobenzoic acid is sourced from PubChem (CID 10986726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).