3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile

C9H7NO2 — CID 68702609

IUPAC3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=CO)c1ccc(O)cc1
InChIInChI=1S/C9H7NO2/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,6,11-12H
InChIKeyIBESAOMUUQWFJD-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.81
Rot. Bonds1

About 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile

3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 68702609) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID68702609
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=CO)c1ccc(O)cc1
InChIInChI=1S/C9H7NO2/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,6,11-12H
InChIKeyIBESAOMUUQWFJD-UHFFFAOYSA-N
XLogP1.81
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-3-hydroxy-2-(4-isocyanophenyl)prop-2-enenitrile
CID 59065511
(Z)-3-(4-aminophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 18988732
(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 12043333
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862
4-[(Z)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299045
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(Z)-3-hydroxy-2-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 82111738
(Z)-3-(4-hydroxy-2-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 25027688
(Z)-2-(4-fluorophenyl)but-2-enenitrile
CID 11041007
2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
(Z)-2-(4-bromophenyl)-4-methylpent-2-enenitrile
CID 58719896
2-(4-bromophenyl)but-2-enedinitrile
CID 175198825

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile (CID 68702609) is 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile is N#CC(=CO)c1ccc(O)cc1.
What is the InChIKey of 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is IBESAOMUUQWFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,6,11-12H.
What are the key properties of 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile?
3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 161.16 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68702609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).