1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid

C15H17ClN2O2 — CID 115436174

IUPAC1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-4-5-13(11(8-12)9-17)18-10-15(14(19)20)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,10H2,(H,19,20)
InChIKeyJPNKWNALNXFGFE-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.66
Rot. Bonds4

About 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid

1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436174) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436174
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-4-5-13(11(8-12)9-17)18-10-15(14(19)20)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,10H2,(H,19,20)
InChIKeyJPNKWNALNXFGFE-UHFFFAOYSA-N
XLogP3.66
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(2-carbamoyl-5-chloroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311118
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-[[(2-cyano-3-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436141
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid (CID 115436174) is 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid is N#Cc1cc(Cl)ccc1NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JPNKWNALNXFGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-12-4-5-13(11(8-12)9-17)18-10-15(14(19)20)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,10H2,(H,19,20).
What are the key properties of 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 292.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).