N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide

C13H13ClN2O — CID 80597882

IUPACN-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1(C#N)CC1
InChIInChI=1S/C13H13ClN2O/c1-16(12(17)13(9-15)6-7-13)8-10-2-4-11(14)5-3-10/h2-5H,6-8H2,1H3
InChIKeyQNUGBJRTIXTXBN-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.60
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide

N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide (PubChem CID 80597882) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
PubChem CID80597882
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1(C#N)CC1
InChIInChI=1S/C13H13ClN2O/c1-16(12(17)13(9-15)6-7-13)8-10-2-4-11(14)5-3-10/h2-5H,6-8H2,1H3
InChIKeyQNUGBJRTIXTXBN-UHFFFAOYSA-N
XLogP2.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 115181647
1-cyano-N-[(4-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 78994705
N-[(4-bromophenyl)methyl]-1-cyano-N-methylcyclopentane-1-carboxamide
CID 60678400
1-amino-N-[(4-chlorophenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 60938892
1-cyano-N-methyl-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide
CID 47413974
1-cyano-N-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 78994564
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 112790191
2,2-dichloro-N-[(4-chlorophenyl)methyl]-N,1-dimethylcyclopropane-1-carboxamide
CID 78784523
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115181721
N-benzyl-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80500969
N-[(3-chlorophenyl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80502296
N-[(4-chlorophenyl)methyl]-3-ethyl-N-methylpyrrolidine-3-carboxamide
CID 63140326

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide (CID 80597882) is N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide is CN(Cc1ccc(Cl)cc1)C(=O)C1(C#N)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
The InChIKey is QNUGBJRTIXTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-16(12(17)13(9-15)6-7-13)8-10-2-4-11(14)5-3-10/h2-5H,6-8H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide has a molecular weight of 248.71 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 80597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).