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

C9H13NO — CID 14222394

IUPAC2-(1-hydroxycyclohexyl)prop-2-enenitrile
SMILESC=C(C#N)C1(O)CCCCC1
InChIInChI=1S/C9H13NO/c1-8(7-10)9(11)5-3-2-4-6-9/h11H,1-6H2
InChIKeyFJTMCBYCOOSDCB-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.76
Rot. Bonds1

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

2-(1-hydroxycyclohexyl)prop-2-enenitrile (PubChem CID 14222394) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)prop-2-enenitrile
PubChem CID14222394
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(1-hydroxycyclohexyl)prop-2-enenitrile
SMILESC=C(C#N)C1(O)CCCCC1
InChIInChI=1S/C9H13NO/c1-8(7-10)9(11)5-3-2-4-6-9/h11H,1-6H2
InChIKeyFJTMCBYCOOSDCB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)prop-2-enenitrile?
The IUPAC name of 2-(1-hydroxycyclohexyl)prop-2-enenitrile (CID 14222394) is 2-(1-hydroxycyclohexyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)prop-2-enenitrile?
The canonical SMILES for 2-(1-hydroxycyclohexyl)prop-2-enenitrile is C=C(C#N)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)prop-2-enenitrile?
The InChIKey is FJTMCBYCOOSDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(7-10)9(11)5-3-2-4-6-9/h11H,1-6H2.
What are the key properties of 2-(1-hydroxycyclohexyl)prop-2-enenitrile?
2-(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 2-(1-hydroxycyclohexyl)prop-2-enenitrile is sourced from PubChem (CID 14222394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).