3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid

C13H13ClN2O2 — CID 66032184

IUPAC3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(NC2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c14-12-6-11(4-2-9(12)7-15)16-10-3-1-8(5-10)13(17)18/h2,4,6,8,10,16H,1,3,5H2,(H,17,18)
InChIKeyMMPKCDZEANZOJQ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.88
Rot. Bonds3

About 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid

3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid (PubChem CID 66032184) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
PubChem CID66032184
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(NC2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c14-12-6-11(4-2-9(12)7-15)16-10-3-1-8(5-10)13(17)18/h2,4,6,8,10,16H,1,3,5H2,(H,17,18)
InChIKeyMMPKCDZEANZOJQ-UHFFFAOYSA-N
XLogP2.88
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68803945
cis-(1R,3S)-3-[(5-chloro-2-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321577
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 55153801
3-[(3-cyano-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 66030778
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid (CID 66032184) is 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid is N#Cc1ccc(NC2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid?
The InChIKey is MMPKCDZEANZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-12-6-11(4-2-9(12)7-15)16-10-3-1-8(5-10)13(17)18/h2,4,6,8,10,16H,1,3,5H2,(H,17,18).
What are the key properties of 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid?
3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66032184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).