2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile

C18H16ClNO — CID 11808640

IUPAC2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
SMILESN#CC(C(=O)CCCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO/c19-16-10-5-9-15(12-16)17(13-20)18(21)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12,17H,4,8,11H2
InChIKeyJDIFBDHSMZPYOH-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.54
Rot. Bonds6

About 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile

2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile (PubChem CID 11808640) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
PubChem CID11808640
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
SMILESN#CC(C(=O)CCCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO/c19-16-10-5-9-15(12-16)17(13-20)18(21)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12,17H,4,8,11H2
InChIKeyJDIFBDHSMZPYOH-UHFFFAOYSA-N
XLogP4.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
CID 43334507
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503283
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile (CID 11808640) is 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile is N#CC(C(=O)CCCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile?
The InChIKey is JDIFBDHSMZPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-16-10-5-9-15(12-16)17(13-20)18(21)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12,17H,4,8,11H2.
What are the key properties of 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile?
2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile has a molecular weight of 297.79 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile is sourced from PubChem (CID 11808640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).