2-acetyl-5-chlorobenzoic acid

C9H7ClO3 — CID 11229391

IUPAC2-acetyl-5-chlorobenzoic acid
SMILESCC(=O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClO3/c1-5(11)7-3-2-6(10)4-8(7)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyABRNBYGTHSFKKS-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.24
Rot. Bonds2

About 2-acetyl-5-chlorobenzoic acid

2-acetyl-5-chlorobenzoic acid (PubChem CID 11229391) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2-acetyl-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-acetyl-5-chlorobenzoic acid
PubChem CID11229391
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name2-acetyl-5-chlorobenzoic acid
SMILESCC(=O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClO3/c1-5(11)7-3-2-6(10)4-8(7)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyABRNBYGTHSFKKS-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-carbamoyl-5-chlorobenzoic acid
CID 57087443
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2-acetyl-4-chlorobenzamide
CID 157282795
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-acetyl-5-fluorobenzoic acid
CID 117279010
1-(4-chloro-2-fluorophenyl)ethanone;ethane
CID 142194505
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2-aminooxycarbonyl-5-chlorobenzoic acid
CID 174257906
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid
CID 65041198

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-chlorobenzoic acid?
The IUPAC name of 2-acetyl-5-chlorobenzoic acid (CID 11229391) is 2-acetyl-5-chlorobenzoic acid.
What is the SMILES notation for 2-acetyl-5-chlorobenzoic acid?
The canonical SMILES for 2-acetyl-5-chlorobenzoic acid is CC(=O)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-acetyl-5-chlorobenzoic acid?
The InChIKey is ABRNBYGTHSFKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-5(11)7-3-2-6(10)4-8(7)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-acetyl-5-chlorobenzoic acid?
2-acetyl-5-chlorobenzoic acid has a molecular weight of 198.60 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-chlorobenzoic acid is sourced from PubChem (CID 11229391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).