2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid

C13H13ClO3 — CID 53411598

IUPAC2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3/c14-9-6-4-8(5-7-9)12(15)10-2-1-3-11(10)13(16)17/h4-7,10-11H,1-3H2,(H,16,17)
InChIKeyDETWJBPWDQEYPK-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.02
Rot. Bonds3

About 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid

2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 53411598) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
PubChem CID53411598
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3/c14-9-6-4-8(5-7-9)12(15)10-2-1-3-11(10)13(16)17/h4-7,10-11H,1-3H2,(H,16,17)
InChIKeyDETWJBPWDQEYPK-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
[(1R,5S,6R,7S)-7-(4-chlorobenzoyl)-6-bicyclo[3.2.0]heptanyl]-(4-chlorophenyl)methanone
CID 11176237
(4-chlorophenyl)-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]methanone
CID 125473639
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722531
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099604

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid (CID 53411598) is 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is DETWJBPWDQEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-9-6-4-8(5-7-9)12(15)10-2-1-3-11(10)13(16)17/h4-7,10-11H,1-3H2,(H,16,17).
What are the key properties of 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid?
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 53411598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).