2-acetamido-5-chloro-3-ethynylbenzoic acid

C11H8ClNO3 — CID 167729681

IUPAC2-acetamido-5-chloro-3-ethynylbenzoic acid
SMILESC#Cc1cc(Cl)cc(C(=O)O)c1NC(C)=O
InChIInChI=1S/C11H8ClNO3/c1-3-7-4-8(12)5-9(11(15)16)10(7)13-6(2)14/h1,4-5H,2H3,(H,13,14)(H,15,16)
InChIKeyLHFZYNURGUALTA-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.98
Rot. Bonds2

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

2-acetamido-5-chloro-3-ethynylbenzoic acid (PubChem CID 167729681) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 2-acetamido-5-chloro-3-ethynylbenzoic acid.

Molecular Properties

Compound Name2-acetamido-5-chloro-3-ethynylbenzoic acid
PubChem CID167729681
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name2-acetamido-5-chloro-3-ethynylbenzoic acid
SMILESC#Cc1cc(Cl)cc(C(=O)O)c1NC(C)=O
InChIInChI=1S/C11H8ClNO3/c1-3-7-4-8(12)5-9(11(15)16)10(7)13-6(2)14/h1,4-5H,2H3,(H,13,14)(H,15,16)
InChIKeyLHFZYNURGUALTA-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-chloro-3-(2-oxoethoxy)benzoic acid
CID 121376995
2-acetamido-5-chloro-3-cyclohexylbenzoic acid;hydrochloride
CID 121376990
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid
CID 71534440
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
N-(4-chloro-2,6-dimethylphenyl)acetamide;ethane
CID 156737682
4-acetamido-3,5-dichloro-2-hydroxybenzoic acid
CID 172866613
methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
CID 122455178
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dichlorobenzoic acid
CID 62670541
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-chloro-3-ethynylbenzoic acid?
The IUPAC name of 2-acetamido-5-chloro-3-ethynylbenzoic acid (CID 167729681) is 2-acetamido-5-chloro-3-ethynylbenzoic acid.
What is the SMILES notation for 2-acetamido-5-chloro-3-ethynylbenzoic acid?
The canonical SMILES for 2-acetamido-5-chloro-3-ethynylbenzoic acid is C#Cc1cc(Cl)cc(C(=O)O)c1NC(C)=O.
What is the InChIKey of 2-acetamido-5-chloro-3-ethynylbenzoic acid?
The InChIKey is LHFZYNURGUALTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-3-7-4-8(12)5-9(11(15)16)10(7)13-6(2)14/h1,4-5H,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-5-chloro-3-ethynylbenzoic acid?
2-acetamido-5-chloro-3-ethynylbenzoic acid has a molecular weight of 237.64 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-chloro-3-ethynylbenzoic acid is sourced from PubChem (CID 167729681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).