2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile

C18H16ClNO — CID 43156784

IUPAC2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(=O)C(C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClNO/c1-12(2)13-6-8-14(9-7-13)18(21)17(11-20)15-4-3-5-16(19)10-15/h3-10,12,17H,1-2H3
InChIKeyHFSZMFCGNXNYBM-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.95
Rot. Bonds4

About 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile

2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 43156784) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
PubChem CID43156784
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(=O)C(C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClNO/c1-12(2)13-6-8-14(9-7-13)18(21)17(11-20)15-4-3-5-16(19)10-15/h3-10,12,17H,1-2H3
InChIKeyHFSZMFCGNXNYBM-UHFFFAOYSA-N
XLogP4.95
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118468

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile (CID 43156784) is 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(C(=O)C(C#N)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is HFSZMFCGNXNYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-12(2)13-6-8-14(9-7-13)18(21)17(11-20)15-4-3-5-16(19)10-15/h3-10,12,17H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile?
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 297.79 g/mol, XLogP of 4.95, 4 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-3-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 43156784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).