2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid

C12H11ClN2O2 — CID 107808920

IUPAC2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(NC2CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c13-9-5-7(6-14)1-3-11(9)15-10-4-2-8(10)12(16)17/h1,3,5,8,10,15H,2,4H2,(H,16,17)
InChIKeyYIJOZBPNIWSHQP-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.49
Rot. Bonds3

About 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid

2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid (PubChem CID 107808920) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
PubChem CID107808920
Molecular FormulaC12H11ClN2O2
Molecular Weight250.68 g/mol
Exact Mass250.05
IUPAC Name2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(NC2CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c13-9-5-7(6-14)1-3-11(9)15-10-4-2-8(10)12(16)17/h1,3,5,8,10,15H,2,4H2,(H,16,17)
InChIKeyYIJOZBPNIWSHQP-UHFFFAOYSA-N
XLogP2.49
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 63093101
(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107807118
2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
CID 103234319
3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 114003389
(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
2-(2-chloro-4-cyanoanilino)-N-cyclopropylpropanamide
CID 113407706
3-[(2-chloro-5-cyanophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550953
2-(2-chloro-4-cyanoanilino)-N-(oxan-4-yl)acetamide
CID 107807783

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid (CID 107808920) is 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid is N#Cc1ccc(NC2CCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid?
The InChIKey is YIJOZBPNIWSHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-9-5-7(6-14)1-3-11(9)15-10-4-2-8(10)12(16)17/h1,3,5,8,10,15H,2,4H2,(H,16,17).
What are the key properties of 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid?
2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid has a molecular weight of 250.68 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107808920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).