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

C18H16ClNO — CID 43157209

IUPAC3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClNO/c1-12(2)13-7-9-14(10-8-13)16(11-20)18(21)15-5-3-4-6-17(15)19/h3-10,12,16H,1-2H3
InChIKeyCKPADOCXXAFJDM-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.95
Rot. Bonds4

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

3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 43157209) has the molecular formula C18H16ClNO and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
PubChem CID43157209
Molecular FormulaC18H16ClNO
Molecular Weight297.78 g/mol
Exact Mass297.09
IUPAC Name3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClNO/c1-12(2)13-7-9-14(10-8-13)16(11-20)18(21)15-5-3-4-6-17(15)19/h3-10,12,16H,1-2H3
InChIKeyCKPADOCXXAFJDM-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 ≤ 500297.78
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (CID 43157209) is 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(C(C#N)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is CKPADOCXXAFJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-12(2)13-7-9-14(10-8-13)16(11-20)18(21)15-5-3-4-6-17(15)19/h3-10,12,16H,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 297.78 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 3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 43157209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).