2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid

C13H13ClN2O2 — CID 79846241

IUPAC2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
SMILESN#Cc1ccc(Cl)cc1NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H13ClN2O2/c14-10-3-2-9(8-15)11(6-10)16-13(4-1-5-13)7-12(17)18/h2-3,6,16H,1,4-5,7H2,(H,17,18)
InChIKeyUFKDSWKUHNEJGX-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.02
Rot. Bonds4

About 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid

2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid (PubChem CID 79846241) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
PubChem CID79846241
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
SMILESN#Cc1ccc(Cl)cc1NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H13ClN2O2/c14-10-3-2-9(8-15)11(6-10)16-13(4-1-5-13)7-12(17)18/h2-3,6,16H,1,4-5,7H2,(H,17,18)
InChIKeyUFKDSWKUHNEJGX-UHFFFAOYSA-N
XLogP3.02
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile
CID 66703641
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
2-(1-aminocyclohexyl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64684415
2-[1-(4-cyanoanilino)cyclobutyl]acetic acid
CID 79845517
1-(aminomethyl)-N-(5-chloro-2-cyanophenyl)cyclopentane-1-carboxamide
CID 115434808

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid (CID 79846241) is 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid is N#Cc1ccc(Cl)cc1NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid?
The InChIKey is UFKDSWKUHNEJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-10-3-2-9(8-15)11(6-10)16-13(4-1-5-13)7-12(17)18/h2-3,6,16H,1,4-5,7H2,(H,17,18).
What are the key properties of 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid?
2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid has a molecular weight of 264.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid is sourced from PubChem (CID 79846241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).