3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile

C10H8ClNO — CID 169483359

IUPAC3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(Cl)c(CO)c1
InChIInChI=1S/C10H8ClNO/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h1-4,6,13H,7H2
InChIKeyVULIMTDJMKXYTP-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.37
Rot. Bonds2

About 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile

3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile (PubChem CID 169483359) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile
PubChem CID169483359
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(Cl)c(CO)c1
InChIInChI=1S/C10H8ClNO/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h1-4,6,13H,7H2
InChIKeyVULIMTDJMKXYTP-UHFFFAOYSA-N
XLogP2.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.37
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 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile (CID 169483359) is 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile is N#CC=Cc1ccc(Cl)c(CO)c1.
What is the InChIKey of 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile?
The InChIKey is VULIMTDJMKXYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-10-4-3-8(2-1-5-12)6-9(10)7-13/h1-4,6,13H,7H2.
What are the key properties of 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile?
3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169483359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).