2-[hydroxy(phenyl)methyl]prop-2-enenitrile

C10H9NO — CID 10241077

IUPAC2-[hydroxy(phenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,10,12H,1H2
InChIKeySBDMZDGNPLMNDF-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.80
Rot. Bonds2

About 2-[hydroxy(phenyl)methyl]prop-2-enenitrile

2-[hydroxy(phenyl)methyl]prop-2-enenitrile (PubChem CID 10241077) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methyl]prop-2-enenitrile
PubChem CID10241077
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name2-[hydroxy(phenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,10,12H,1H2
InChIKeySBDMZDGNPLMNDF-UHFFFAOYSA-N
XLogP1.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.80
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-[hydroxy(phenyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[hydroxy(phenyl)methyl]prop-2-enenitrile (CID 10241077) is 2-[hydroxy(phenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[hydroxy(phenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[hydroxy(phenyl)methyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccccc1.
What is the InChIKey of 2-[hydroxy(phenyl)methyl]prop-2-enenitrile?
The InChIKey is SBDMZDGNPLMNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,10,12H,1H2.
What are the key properties of 2-[hydroxy(phenyl)methyl]prop-2-enenitrile?
2-[hydroxy(phenyl)methyl]prop-2-enenitrile has a molecular weight of 159.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 10241077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).