2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile

C18H16ClNO — CID 62503456

IUPAC2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc(CCC(=O)C(C#N)c2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClNO/c1-13-6-8-14(9-7-13)10-11-18(21)16(12-20)15-4-2-3-5-17(15)19/h2-9,16H,10-11H2,1H3
InChIKeyBFIARJXEPGCPOS-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.46
Rot. Bonds5

About 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile

2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile (PubChem CID 62503456) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
PubChem CID62503456
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc(CCC(=O)C(C#N)c2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClNO/c1-13-6-8-14(9-7-13)10-11-18(21)16(12-20)15-4-2-3-5-17(15)19/h2-9,16H,10-11H2,1H3
InChIKeyBFIARJXEPGCPOS-UHFFFAOYSA-N
XLogP4.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503283
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
1-(2-chlorophenyl)-3-(4-methylphenyl)propan-1-ol
CID 105079773
2-(2-chlorophenyl)-3-oxo-5-(oxolan-2-yl)pentanenitrile
CID 65155584
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
2-(2-chlorophenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66478242
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
CID 96570962
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile (CID 62503456) is 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile is Cc1ccc(CCC(=O)C(C#N)c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The InChIKey is BFIARJXEPGCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-13-6-8-14(9-7-13)10-11-18(21)16(12-20)15-4-2-3-5-17(15)19/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile has a molecular weight of 297.79 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 62503456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).