2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile

C14H14ClNO — CID 107001679

IUPAC2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
SMILESCC1(C)CC1C(=O)C(C#N)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO/c1-14(2)7-11(14)13(17)10(8-16)9-5-3-4-6-12(9)15/h3-6,10-11H,7H2,1-2H3
InChIKeyIXNYZCDISZGNDG-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.56
Rot. Bonds3

About 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile

2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile (PubChem CID 107001679) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
PubChem CID107001679
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
SMILESCC1(C)CC1C(=O)C(C#N)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO/c1-14(2)7-11(14)13(17)10(8-16)9-5-3-4-6-12(9)15/h3-6,10-11H,7H2,1-2H3
InChIKeyIXNYZCDISZGNDG-UHFFFAOYSA-N
XLogP3.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66478242
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 107001689
2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179085
2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179016
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477278
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503456

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile (CID 107001679) is 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile is CC1(C)CC1C(=O)C(C#N)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile?
The InChIKey is IXNYZCDISZGNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-14(2)7-11(14)13(17)10(8-16)9-5-3-4-6-12(9)15/h3-6,10-11H,7H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile?
2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile has a molecular weight of 247.72 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile is sourced from PubChem (CID 107001679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).