2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile

C16H12ClNO2 — CID 43156780

IUPAC2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(=O)C(C#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H12ClNO2/c1-20-14-7-3-5-12(9-14)16(19)15(10-18)11-4-2-6-13(17)8-11/h2-9,15H,1H3
InChIKeyBVTUGNIKQSUAKY-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.84
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile

2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 43156780) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID43156780
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(=O)C(C#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H12ClNO2/c1-20-14-7-3-5-12(9-14)16(19)15(10-18)11-4-2-6-13(17)8-11/h2-9,15H,1H3
InChIKeyBVTUGNIKQSUAKY-UHFFFAOYSA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile (CID 43156780) is 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(=O)C(C#N)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is BVTUGNIKQSUAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-20-14-7-3-5-12(9-14)16(19)15(10-18)11-4-2-6-13(17)8-11/h2-9,15H,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile?
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 285.73 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43156780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).