5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile

C13H14ClNO — CID 171078122

IUPAC5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile
SMILESCc1cccc(C(C)(CC#N)C(=O)CCl)c1
InChIInChI=1S/C13H14ClNO/c1-10-4-3-5-11(8-10)13(2,6-7-15)12(16)9-14/h3-5,8H,6,9H2,1-2H3
InChIKeyLZGHBAGCVGQJTL-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.97
Rot. Bonds4

About 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile

5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile (PubChem CID 171078122) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile.

Molecular Properties

Compound Name5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile
PubChem CID171078122
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile
SMILESCc1cccc(C(C)(CC#N)C(=O)CCl)c1
InChIInChI=1S/C13H14ClNO/c1-10-4-3-5-11(8-10)13(2,6-7-15)12(16)9-14/h3-5,8H,6,9H2,1-2H3
InChIKeyLZGHBAGCVGQJTL-UHFFFAOYSA-N
XLogP2.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
2-methyl-2-(3-methylphenyl)pent-4-enoic acid
CID 117049190
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
2-(2-chlorophenyl)-3-cyano-2-methylpropanoic acid
CID 117049468
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
3-methyl-3-(3-methylphenoxy)butanenitrile
CID 82075441
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile?
The IUPAC name of 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile (CID 171078122) is 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile.
What is the SMILES notation for 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile?
The canonical SMILES for 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile is Cc1cccc(C(C)(CC#N)C(=O)CCl)c1.
What is the InChIKey of 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile?
The InChIKey is LZGHBAGCVGQJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-10-4-3-5-11(8-10)13(2,6-7-15)12(16)9-14/h3-5,8H,6,9H2,1-2H3.
What are the key properties of 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile?
5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile has a molecular weight of 235.71 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile is sourced from PubChem (CID 171078122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).