cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile

C14H20N2O — CID 165051974

IUPACcyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1(O)CCCCC1.N#CC1=CCCCC1
InChIInChI=1S/C7H11NO.C7H9N/c8-6-7(9)4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h9H,1-5H2;4H,1-3,5H2
InChIKeyPUMWAPRQQFKVJP-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.22
Rot. Bonds

About cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile

cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile (PubChem CID 165051974) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile
PubChem CID165051974
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Namecyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1(O)CCCCC1.N#CC1=CCCCC1
InChIInChI=1S/C7H11NO.C7H9N/c8-6-7(9)4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h9H,1-5H2;4H,1-3,5H2
InChIKeyPUMWAPRQQFKVJP-UHFFFAOYSA-N
XLogP3.22
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.22
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

(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 101397634
2-[2-(1-Hydroxycyclohexyl)ethylidene]propanedinitrile
CID 54445040
(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile
CID 88773351
2-(4-Hydroxy-4-methylcyclohexylidene)acetonitrile
CID 153932933
7-Hydroxy-2,7-dimethylnon-2-enenitrile
CID 173439921
(E)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 131862956
3-Hydroxycyclohexene-1,3-dicarbonitrile
CID 164668830

Frequently Asked Questions

What is the IUPAC name of cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile (CID 165051974) is cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile is N#CC1(O)CCCCC1.N#CC1=CCCCC1.
What is the InChIKey of cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile?
The InChIKey is PUMWAPRQQFKVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C7H9N/c8-6-7(9)4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h9H,1-5H2;4H,1-3,5H2.
What are the key properties of cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile?
cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-carbonitrile;1-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 165051974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).