(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile

C9H6FNO — CID 45090787

IUPAC(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C=C(/O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5,12H/b9-5+
InChIKeyHERZYRSYOKFCCT-WEVVVXLNSA-N
MW163.15 g/mol
LogP2.25
Rot. Bonds1

About (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile

(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 45090787) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID45090787
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C=C(/O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5,12H/b9-5+
InChIKeyHERZYRSYOKFCCT-WEVVVXLNSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile (CID 45090787) is (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile is N#C/C=C(/O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is HERZYRSYOKFCCT-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5,12H/b9-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 163.15 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 45090787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).