(E)-2-hydroxy-4-phenylbut-3-enenitrile

C10H9NO — CID 11171132

IUPAC(E)-2-hydroxy-4-phenylbut-3-enenitrile
SMILESN#CC(O)/C=C/c1ccccc1
InChIInChI=1S/C10H9NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10,12H/b7-6+
InChIKeyFJMOXBHYSJFRPZ-VOTSOKGWSA-N
MW159.19 g/mol
LogP1.58
Rot. Bonds2

About (E)-2-hydroxy-4-phenylbut-3-enenitrile

(E)-2-hydroxy-4-phenylbut-3-enenitrile (PubChem CID 11171132) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (E)-2-hydroxy-4-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-2-hydroxy-4-phenylbut-3-enenitrile
PubChem CID11171132
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(E)-2-hydroxy-4-phenylbut-3-enenitrile
SMILESN#CC(O)/C=C/c1ccccc1
InChIInChI=1S/C10H9NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10,12H/b7-6+
InChIKeyFJMOXBHYSJFRPZ-VOTSOKGWSA-N
XLogP1.58
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 ≤ 51.58
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 (E)-2-hydroxy-4-phenylbut-3-enenitrile?
The IUPAC name of (E)-2-hydroxy-4-phenylbut-3-enenitrile (CID 11171132) is (E)-2-hydroxy-4-phenylbut-3-enenitrile.
What is the SMILES notation for (E)-2-hydroxy-4-phenylbut-3-enenitrile?
The canonical SMILES for (E)-2-hydroxy-4-phenylbut-3-enenitrile is N#CC(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-2-hydroxy-4-phenylbut-3-enenitrile?
The InChIKey is FJMOXBHYSJFRPZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10,12H/b7-6+.
What are the key properties of (E)-2-hydroxy-4-phenylbut-3-enenitrile?
(E)-2-hydroxy-4-phenylbut-3-enenitrile has a molecular weight of 159.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-4-phenylbut-3-enenitrile is sourced from PubChem (CID 11171132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).