3-(cyclohexen-1-yl)-3-oxopropanenitrile

C9H11NO — CID 167214021

IUPAC3-(cyclohexen-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1=CCCCC1
InChIInChI=1S/C9H11NO/c10-7-6-9(11)8-4-2-1-3-5-8/h4H,1-3,5-6H2
InChIKeyLOOYEEKXSPKFED-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.97
Rot. Bonds2

About 3-(cyclohexen-1-yl)-3-oxopropanenitrile

3-(cyclohexen-1-yl)-3-oxopropanenitrile (PubChem CID 167214021) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-3-oxopropanenitrile
PubChem CID167214021
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(cyclohexen-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1=CCCCC1
InChIInChI=1S/C9H11NO/c10-7-6-9(11)8-4-2-1-3-5-8/h4H,1-3,5-6H2
InChIKeyLOOYEEKXSPKFED-UHFFFAOYSA-N
XLogP1.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Oxocyclohex-1-enecarbonitrile
CID 11018851
2-(5,5-Dimethyl-3-oxo-1-cyclohexenyl)acetonitrile
CID 12426130
15-Oxobicyclo[9.3.1]pentadec-11-ene-1-carbonitrile
CID 13548931
3-Oxo-1-cyclohexene-1-carbonitrile
CID 11491929
3-(4-Fluoro-5-oxocyclohexa-1,3-dien-1-yl)propanenitrile
CID 150829248
7-Methyl-5-oxooct-6-enenitrile
CID 88726977
7-Oxocycloheptene-1-carbonitrile
CID 10844428
6-(6-Oxocyclohexen-1-yl)hex-5-ynenitrile
CID 11846779
2-Methyl-3-oxocyclohexene-1-carbonitrile
CID 13389369
3-(4-Methyl-6-oxocyclohexen-1-yl)propanenitrile
CID 14287586
(R)-3-(4-methyl-6-oxocyclohex-1-en-1-yl)propanenitrile
CID 14287587
(1Z)-8-oxocyclooctene-1-carbonitrile
CID 60166697

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(cyclohexen-1-yl)-3-oxopropanenitrile (CID 167214021) is 3-(cyclohexen-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(cyclohexen-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(cyclohexen-1-yl)-3-oxopropanenitrile is N#CCC(=O)C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-3-oxopropanenitrile?
The InChIKey is LOOYEEKXSPKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c10-7-6-9(11)8-4-2-1-3-5-8/h4H,1-3,5-6H2.
What are the key properties of 3-(cyclohexen-1-yl)-3-oxopropanenitrile?
3-(cyclohexen-1-yl)-3-oxopropanenitrile has a molecular weight of 149.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 167214021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).