2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile

C8H9NO — CID 135247872

IUPAC2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile
SMILESN#CC(O)C1C=CC=CC1
InChIInChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-4,7-8,10H,5H2
InChIKeyKBSFZHYWWPRZEB-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.00
Rot. Bonds1

About 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile

2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile (PubChem CID 135247872) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile
PubChem CID135247872
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile
SMILESN#CC(O)C1C=CC=CC1
InChIInChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-4,7-8,10H,5H2
InChIKeyKBSFZHYWWPRZEB-UHFFFAOYSA-N
XLogP1.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile (CID 135247872) is 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile is N#CC(O)C1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile?
The InChIKey is KBSFZHYWWPRZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-4,7-8,10H,5H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile?
2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-2-hydroxyacetonitrile is sourced from PubChem (CID 135247872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).