4-cycloheptyl-4-oxobutanenitrile

C11H17NO — CID 12585766

IUPAC4-cycloheptyl-4-oxobutanenitrile
SMILESN#CCCC(=O)C1CCCCCC1
InChIInChI=1S/C11H17NO/c12-9-5-8-11(13)10-6-3-1-2-4-7-10/h10H,1-8H2
InChIKeyQPYJLGNFENJAPQ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.83
Rot. Bonds3

About 4-cycloheptyl-4-oxobutanenitrile

4-cycloheptyl-4-oxobutanenitrile (PubChem CID 12585766) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-cycloheptyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-cycloheptyl-4-oxobutanenitrile
PubChem CID12585766
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-cycloheptyl-4-oxobutanenitrile
SMILESN#CCCC(=O)C1CCCCCC1
InChIInChI=1S/C11H17NO/c12-9-5-8-11(13)10-6-3-1-2-4-7-10/h10H,1-8H2
InChIKeyQPYJLGNFENJAPQ-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-4-oxobutanenitrile?
The IUPAC name of 4-cycloheptyl-4-oxobutanenitrile (CID 12585766) is 4-cycloheptyl-4-oxobutanenitrile.
What is the SMILES notation for 4-cycloheptyl-4-oxobutanenitrile?
The canonical SMILES for 4-cycloheptyl-4-oxobutanenitrile is N#CCCC(=O)C1CCCCCC1.
What is the InChIKey of 4-cycloheptyl-4-oxobutanenitrile?
The InChIKey is QPYJLGNFENJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c12-9-5-8-11(13)10-6-3-1-2-4-7-10/h10H,1-8H2.
What are the key properties of 4-cycloheptyl-4-oxobutanenitrile?
4-cycloheptyl-4-oxobutanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyl-4-oxobutanenitrile is sourced from PubChem (CID 12585766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).