3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile

C9H6ClNO — CID 169483116

IUPAC3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)ccc1O
InChIInChI=1S/C9H6ClNO/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-4,6,12H
InChIKeyUTPJEFGDBDUVPM-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.58
Rot. Bonds1

About 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile

3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile (PubChem CID 169483116) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile
PubChem CID169483116
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)ccc1O
InChIInChI=1S/C9H6ClNO/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-4,6,12H
InChIKeyUTPJEFGDBDUVPM-UHFFFAOYSA-N
XLogP2.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chloro-2-hydroxyphenyl)methylidene]propanedinitrile
CID 21443
3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
CID 57187554
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483865
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl chloride
CID 39255868
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 5383858
4-chloro-2-[(E)-2-pyridin-4-ylethenyl]phenol
CID 150300017
[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid
CID 170157015
2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]acetonitrile
CID 2315853
2-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]acetonitrile
CID 135751917
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]benzonitrile
CID 135657361
(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile
CID 167207864
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile (CID 169483116) is 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile is N#CC=Cc1cc(Cl)ccc1O.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is UTPJEFGDBDUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-4,6,12H.
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile?
3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 179.61 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).