3-hydroxycyclohexene-1,3-dicarbonitrile

C8H8N2O — CID 164668830

IUPAC3-hydroxycyclohexene-1,3-dicarbonitrile
SMILESN#CC1=CC(O)(C#N)CCC1
InChIInChI=1S/C8H8N2O/c9-5-7-2-1-3-8(11,4-7)6-10/h4,11H,1-3H2
InChIKeyLMXXUJKPKPFMIT-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.87
Rot. Bonds

About 3-hydroxycyclohexene-1,3-dicarbonitrile

3-hydroxycyclohexene-1,3-dicarbonitrile (PubChem CID 164668830) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-hydroxycyclohexene-1,3-dicarbonitrile.

Molecular Properties

Compound Name3-hydroxycyclohexene-1,3-dicarbonitrile
PubChem CID164668830
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-hydroxycyclohexene-1,3-dicarbonitrile
SMILESN#CC1=CC(O)(C#N)CCC1
InChIInChI=1S/C8H8N2O/c9-5-7-2-1-3-8(11,4-7)6-10/h4,11H,1-3H2
InChIKeyLMXXUJKPKPFMIT-UHFFFAOYSA-N
XLogP0.87
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-3-methylcyclopentene-1-carbonitrile
CID 12128691
1,3-Dicyanocyclohex-2-en-1-olate
CID 164668829
(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 101397634
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)acetonitrile
CID 124113457
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)prop-2-enenitrile
CID 145194841
Cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile
CID 165051974
4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile
CID 175564240
3-Hydroxy-3,5,5-trimethylcyclohexene-1-carbonitrile
CID 11030176
3-Hydroxy-3-methylcyclopentene-1-carbonitrile
CID 11252001
3-Hydroxy-3-methylcyclohexene-1-carbonitrile
CID 11309541
(3R)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
CID 12128690
3-Hydroxy-2,3-dimethylcyclohexene-1-carbonitrile
CID 16742483

Frequently Asked Questions

What is the IUPAC name of 3-hydroxycyclohexene-1,3-dicarbonitrile?
The IUPAC name of 3-hydroxycyclohexene-1,3-dicarbonitrile (CID 164668830) is 3-hydroxycyclohexene-1,3-dicarbonitrile.
What is the SMILES notation for 3-hydroxycyclohexene-1,3-dicarbonitrile?
The canonical SMILES for 3-hydroxycyclohexene-1,3-dicarbonitrile is N#CC1=CC(O)(C#N)CCC1.
What is the InChIKey of 3-hydroxycyclohexene-1,3-dicarbonitrile?
The InChIKey is LMXXUJKPKPFMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-5-7-2-1-3-8(11,4-7)6-10/h4,11H,1-3H2.
What are the key properties of 3-hydroxycyclohexene-1,3-dicarbonitrile?
3-hydroxycyclohexene-1,3-dicarbonitrile has a molecular weight of 148.16 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxycyclohexene-1,3-dicarbonitrile is sourced from PubChem (CID 164668830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).