5-acetamido-2-chlorobenzoic acid

C9H8ClNO3 — CID 680956

IUPAC5-acetamido-2-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyAMOFQIUOTAJRKS-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.00
Rot. Bonds2

About 5-acetamido-2-chlorobenzoic acid

5-acetamido-2-chlorobenzoic acid (PubChem CID 680956) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 5-acetamido-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-acetamido-2-chlorobenzoic acid
PubChem CID680956
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name5-acetamido-2-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyAMOFQIUOTAJRKS-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-chlorobenzoic acid?
The IUPAC name of 5-acetamido-2-chlorobenzoic acid (CID 680956) is 5-acetamido-2-chlorobenzoic acid.
What is the SMILES notation for 5-acetamido-2-chlorobenzoic acid?
The canonical SMILES for 5-acetamido-2-chlorobenzoic acid is CC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-chlorobenzoic acid?
The InChIKey is AMOFQIUOTAJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-acetamido-2-chlorobenzoic acid?
5-acetamido-2-chlorobenzoic acid has a molecular weight of 213.62 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-chlorobenzoic acid is sourced from PubChem (CID 680956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).