3-acetamido-5-chloro-2-hydroxybenzoic acid

C9H8ClNO4 — CID 165348968

IUPAC3-acetamido-5-chloro-2-hydroxybenzoic acid
SMILESCC(=O)Nc1cc(Cl)cc(C(=O)O)c1O
InChIInChI=1S/C9H8ClNO4/c1-4(12)11-7-3-5(10)2-6(8(7)13)9(14)15/h2-3,13H,1H3,(H,11,12)(H,14,15)
InChIKeyHVJGZONRDWOVNP-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.70
Rot. Bonds2

About 3-acetamido-5-chloro-2-hydroxybenzoic acid

3-acetamido-5-chloro-2-hydroxybenzoic acid (PubChem CID 165348968) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 3-acetamido-5-chloro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-chloro-2-hydroxybenzoic acid
PubChem CID165348968
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name3-acetamido-5-chloro-2-hydroxybenzoic acid
SMILESCC(=O)Nc1cc(Cl)cc(C(=O)O)c1O
InChIInChI=1S/C9H8ClNO4/c1-4(12)11-7-3-5(10)2-6(8(7)13)9(14)15/h2-3,13H,1H3,(H,11,12)(H,14,15)
InChIKeyHVJGZONRDWOVNP-UHFFFAOYSA-N
XLogP1.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid
CID 53377662
tetrakis(3,5-dichloro-2-hydroxybenzoic acid);titanium
CID 170560520
4-acetamido-3,5-dichloro-2-hydroxybenzoic acid
CID 172866613
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
2,5-dichloro-3-(propanoylamino)benzoic acid
CID 118989424
methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
CID 134990934
2-acetamido-5-chloro-3-ethynylbenzoic acid
CID 167729681
2-acetamido-4-hydroxybenzoic acid
CID 18452830
N-(3-chloro-5-formyl-2-hydroxyphenyl)acetamide
CID 23520857
N-(5-chloro-2-phenylphenyl)acetamide
CID 11425106
N-(3-acetyl-5-bromo-2-hydroxyphenyl)acetamide
CID 175187814
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-chloro-2-hydroxybenzoic acid?
The IUPAC name of 3-acetamido-5-chloro-2-hydroxybenzoic acid (CID 165348968) is 3-acetamido-5-chloro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-acetamido-5-chloro-2-hydroxybenzoic acid?
The canonical SMILES for 3-acetamido-5-chloro-2-hydroxybenzoic acid is CC(=O)Nc1cc(Cl)cc(C(=O)O)c1O.
What is the InChIKey of 3-acetamido-5-chloro-2-hydroxybenzoic acid?
The InChIKey is HVJGZONRDWOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-4(12)11-7-3-5(10)2-6(8(7)13)9(14)15/h2-3,13H,1H3,(H,11,12)(H,14,15).
What are the key properties of 3-acetamido-5-chloro-2-hydroxybenzoic acid?
3-acetamido-5-chloro-2-hydroxybenzoic acid has a molecular weight of 229.62 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-chloro-2-hydroxybenzoic acid is sourced from PubChem (CID 165348968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).