(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile

C10H12N2O — CID 101397634

IUPAC(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
SMILESN#C/C=C(/C#N)C1(O)CCCCC1
InChIInChI=1S/C10H12N2O/c11-7-4-9(8-12)10(13)5-2-1-3-6-10/h4,13H,1-3,5-6H2/b9-4-
InChIKeySTKXSWIDAQSDBX-WTKPLQERSA-N
MW176.22 g/mol
LogP1.66
Rot. Bonds1

About (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile

(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile (PubChem CID 101397634) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
PubChem CID101397634
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
SMILESN#C/C=C(/C#N)C1(O)CCCCC1
InChIInChI=1S/C10H12N2O/c11-7-4-9(8-12)10(13)5-2-1-3-6-10/h4,13H,1-3,5-6H2/b9-4-
InChIKeySTKXSWIDAQSDBX-WTKPLQERSA-N
XLogP1.66
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Hydroxycyclohexyl)prop-2-enenitrile
CID 14222394
2-[2-(1-Hydroxycyclohexyl)ethylidene]propanedinitrile
CID 54445040
2-[1-(1-Hydroxycyclohexyl)ethylidene]propanedinitrile
CID 88127590
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
3-Hydroxy-3,5,5-trimethylcyclohexene-1-carbonitrile
CID 11030176
(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile
CID 11171079
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
(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile
CID 53310337
(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
CID 101196365

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile?
The IUPAC name of (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile (CID 101397634) is (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile.
What is the SMILES notation for (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile?
The canonical SMILES for (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile is N#C/C=C(/C#N)C1(O)CCCCC1.
What is the InChIKey of (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile?
The InChIKey is STKXSWIDAQSDBX-WTKPLQERSA-N. The full InChI is InChI=1S/C10H12N2O/c11-7-4-9(8-12)10(13)5-2-1-3-6-10/h4,13H,1-3,5-6H2/b9-4-.
What are the key properties of (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile?
(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile has a molecular weight of 176.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile is sourced from PubChem (CID 101397634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).