2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile

C17H14ClNO — CID 43333987

IUPAC2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C)c(C(=O)C(C#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClNO/c1-11-6-7-12(2)15(8-11)17(20)16(10-19)13-4-3-5-14(18)9-13/h3-9,16H,1-2H3
InChIKeyKUEVBTYFZONBOM-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.45
Rot. Bonds3

About 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile

2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile (PubChem CID 43333987) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
PubChem CID43333987
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C)c(C(=O)C(C#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClNO/c1-11-6-7-12(2)15(8-11)17(20)16(10-19)13-4-3-5-14(18)9-13/h3-9,16H,1-2H3
InChIKeyKUEVBTYFZONBOM-UHFFFAOYSA-N
XLogP4.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile (CID 43333987) is 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile is Cc1ccc(C)c(C(=O)C(C#N)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile?
The InChIKey is KUEVBTYFZONBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-11-6-7-12(2)15(8-11)17(20)16(10-19)13-4-3-5-14(18)9-13/h3-9,16H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile?
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile has a molecular weight of 283.76 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).