1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile

C15H17NO — CID 143506201

IUPAC1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile
SMILESCc1ccc(C2(C#N)CCCC(=O)C2)cc1C
InChIInChI=1S/C15H17NO/c1-11-5-6-13(8-12(11)2)15(10-16)7-3-4-14(17)9-15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyKECCSJHOURUPNE-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.21
Rot. Bonds1

About 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile

1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile (PubChem CID 143506201) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile
PubChem CID143506201
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile
SMILESCc1ccc(C2(C#N)CCCC(=O)C2)cc1C
InChIInChI=1S/C15H17NO/c1-11-5-6-13(8-12(11)2)15(10-16)7-3-4-14(17)9-15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyKECCSJHOURUPNE-UHFFFAOYSA-N
XLogP3.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile (CID 143506201) is 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile is Cc1ccc(C2(C#N)CCCC(=O)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile?
The InChIKey is KECCSJHOURUPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-5-6-13(8-12(11)2)15(10-16)7-3-4-14(17)9-15/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile?
1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 143506201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).