3-(3-hydroxycyclohexen-1-yl)propanenitrile

C9H13NO — CID 71530507

IUPAC3-(3-hydroxycyclohexen-1-yl)propanenitrile
SMILESN#CCCC1=CC(O)CCC1
InChIInChI=1S/C9H13NO/c10-6-2-4-8-3-1-5-9(11)7-8/h7,9,11H,1-5H2
InChIKeyHXBVYENVMUTKFA-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.76
Rot. Bonds2

About 3-(3-hydroxycyclohexen-1-yl)propanenitrile

3-(3-hydroxycyclohexen-1-yl)propanenitrile (PubChem CID 71530507) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(3-hydroxycyclohexen-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-hydroxycyclohexen-1-yl)propanenitrile
PubChem CID71530507
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-(3-hydroxycyclohexen-1-yl)propanenitrile
SMILESN#CCCC1=CC(O)CCC1
InChIInChI=1S/C9H13NO/c10-6-2-4-8-3-1-5-9(11)7-8/h7,9,11H,1-5H2
InChIKeyHXBVYENVMUTKFA-UHFFFAOYSA-N
XLogP1.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxycyclohex-1-ene-1-carbonitrile
CID 11600669
3-Cyano-2-cyclohexenol
CID 11147709
(2R)-2-(cyclohexen-1-yl)-2-hydroxyacetonitrile
CID 10953578
2-(3-Hydroxycyclohexen-1-yl)acetonitrile
CID 13719975
(1R)-1-(cyclohexen-1-yl)buta-2,3-dien-1-ol
CID 101579891
(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile
CID 135009237
(5E)-13-hydroxy-6,10,14-trimethylpentadeca-5,9,14-trienenitrile
CID 135009280
(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile
CID 135009902
(4E)-8-hydroxy-5,9-dimethyldeca-4,9-dienenitrile
CID 135038235
(2E)-2-ethylidene-3-hydroxydecanenitrile
CID 139260477
2-(2-Hydroxycyclohex-3-en-1-ylidene)propanedinitrile
CID 20241718
2-(2-Methyl-1-cyclohexen-1-yl)-2-hydroxyacetonitrile
CID 20471684

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxycyclohexen-1-yl)propanenitrile?
The IUPAC name of 3-(3-hydroxycyclohexen-1-yl)propanenitrile (CID 71530507) is 3-(3-hydroxycyclohexen-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-hydroxycyclohexen-1-yl)propanenitrile?
The canonical SMILES for 3-(3-hydroxycyclohexen-1-yl)propanenitrile is N#CCCC1=CC(O)CCC1.
What is the InChIKey of 3-(3-hydroxycyclohexen-1-yl)propanenitrile?
The InChIKey is HXBVYENVMUTKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c10-6-2-4-8-3-1-5-9(11)7-8/h7,9,11H,1-5H2.
What are the key properties of 3-(3-hydroxycyclohexen-1-yl)propanenitrile?
3-(3-hydroxycyclohexen-1-yl)propanenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxycyclohexen-1-yl)propanenitrile is sourced from PubChem (CID 71530507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).