3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile

C10H13NO — CID 14287586

IUPAC3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile
SMILESCC1CC=C(CCC#N)C(=O)C1
InChIInChI=1S/C10H13NO/c1-8-4-5-9(3-2-6-11)10(12)7-8/h5,8H,2-4,7H2,1H3
InChIKeyKVLBNZMFXWIUHL-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.22
Rot. Bonds2

About 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile

3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile (PubChem CID 14287586) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile
PubChem CID14287586
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile
SMILESCC1CC=C(CCC#N)C(=O)C1
InChIInChI=1S/C10H13NO/c1-8-4-5-9(3-2-6-11)10(12)7-8/h5,8H,2-4,7H2,1H3
InChIKeyKVLBNZMFXWIUHL-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
The IUPAC name of 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile (CID 14287586) is 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
The canonical SMILES for 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile is CC1CC=C(CCC#N)C(=O)C1.
What is the InChIKey of 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
The InChIKey is KVLBNZMFXWIUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-4-5-9(3-2-6-11)10(12)7-8/h5,8H,2-4,7H2,1H3.
What are the key properties of 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-6-oxocyclohexen-1-yl)propanenitrile is sourced from PubChem (CID 14287586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).