(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile

C9H13NO — CID 11171079

IUPAC(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile
SMILESN#C/C=C/C1(O)CCCCC1
InChIInChI=1S/C9H13NO/c10-8-4-7-9(11)5-2-1-3-6-9/h4,7,11H,1-3,5-6H2/b7-4+
InChIKeyLRHYSXMFXDMIJW-QPJJXVBHSA-N
MW151.21 g/mol
LogP1.76
Rot. Bonds1

About (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile

(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile (PubChem CID 11171079) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile
PubChem CID11171079
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile
SMILESN#C/C=C/C1(O)CCCCC1
InChIInChI=1S/C9H13NO/c10-8-4-7-9(11)5-2-1-3-6-9/h4,7,11H,1-3,5-6H2/b7-4+
InChIKeyLRHYSXMFXDMIJW-QPJJXVBHSA-N
XLogP1.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 101397634
(E)-3-(1-hydroxycyclopentyl)prop-2-enenitrile
CID 58221014
3-(1-Hydroxycyclopentyl)prop-2-enenitrile
CID 68361288
2-[1-(1-Hydroxycyclohexyl)ethylidene]propanedinitrile
CID 88127590
2-(4-Hydroxy-4-methylcyclohexylidene)acetonitrile
CID 153932933
(E)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 131862956

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile (CID 11171079) is (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile is N#C/C=C/C1(O)CCCCC1.
What is the InChIKey of (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile?
The InChIKey is LRHYSXMFXDMIJW-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H13NO/c10-8-4-7-9(11)5-2-1-3-6-9/h4,7,11H,1-3,5-6H2/b7-4+.
What are the key properties of (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile?
(E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-hydroxycyclohexyl)prop-2-enenitrile is sourced from PubChem (CID 11171079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).