2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile

C11H17NO — CID 130029731

IUPAC2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile
SMILESCC(C#N)CC1(C)CCCCC1=O
InChIInChI=1S/C11H17NO/c1-9(8-12)7-11(2)6-4-3-5-10(11)13/h9H,3-7H2,1-2H3
InChIKeyZDGCAOFHOJFHSC-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.69
Rot. Bonds2

About 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile

2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile (PubChem CID 130029731) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile
PubChem CID130029731
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile
SMILESCC(C#N)CC1(C)CCCCC1=O
InChIInChI=1S/C11H17NO/c1-9(8-12)7-11(2)6-4-3-5-10(11)13/h9H,3-7H2,1-2H3
InChIKeyZDGCAOFHOJFHSC-UHFFFAOYSA-N
XLogP2.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile?
The IUPAC name of 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile (CID 130029731) is 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile?
The canonical SMILES for 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile is CC(C#N)CC1(C)CCCCC1=O.
What is the InChIKey of 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile?
The InChIKey is ZDGCAOFHOJFHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(8-12)7-11(2)6-4-3-5-10(11)13/h9H,3-7H2,1-2H3.
What are the key properties of 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile?
2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methyl-2-oxocyclohexyl)propanenitrile is sourced from PubChem (CID 130029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).