N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide

C15H17ClN2O — CID 55071184

IUPACN-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C15H17ClN2O/c16-13-6-4-5-12(9-13)10-18-14(19)15(11-17)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2,(H,18,19)
InChIKeyJWGQPWRHQFMYIW-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.43
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide

N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide (PubChem CID 55071184) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
PubChem CID55071184
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC NameN-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C15H17ClN2O/c16-13-6-4-5-12(9-13)10-18-14(19)15(11-17)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2,(H,18,19)
InChIKeyJWGQPWRHQFMYIW-UHFFFAOYSA-N
XLogP3.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide (CID 55071184) is N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide is N#CC1(C(=O)NCc2cccc(Cl)c2)CCCCC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide?
The InChIKey is JWGQPWRHQFMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-13-6-4-5-12(9-13)10-18-14(19)15(11-17)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2,(H,18,19).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide?
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide has a molecular weight of 276.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 55071184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).