3-[(2-chloroacetyl)amino]benzoic acid

C9H8ClNO3 — CID 2169860

IUPAC3-[(2-chloroacetyl)amino]benzoic acid
SMILESO=C(CCl)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyUDZHNOUYXZRNPF-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.56
Rot. Bonds3

About 3-[(2-chloroacetyl)amino]benzoic acid

3-[(2-chloroacetyl)amino]benzoic acid (PubChem CID 2169860) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]benzoic acid
PubChem CID2169860
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name3-[(2-chloroacetyl)amino]benzoic acid
SMILESO=C(CCl)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyUDZHNOUYXZRNPF-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]benzoic acid?
The IUPAC name of 3-[(2-chloroacetyl)amino]benzoic acid (CID 2169860) is 3-[(2-chloroacetyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-chloroacetyl)amino]benzoic acid is O=C(CCl)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]benzoic acid?
The InChIKey is UDZHNOUYXZRNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14).
What are the key properties of 3-[(2-chloroacetyl)amino]benzoic acid?
3-[(2-chloroacetyl)amino]benzoic acid has a molecular weight of 213.62 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]benzoic acid is sourced from PubChem (CID 2169860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).