2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile

C10H8ClNO — CID 10397726

IUPAC2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,10,13H,1H2
InChIKeyJYCZGEVNRFSAQJ-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.45
Rot. Bonds2

About 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile

2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile (PubChem CID 10397726) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile
PubChem CID10397726
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,10,13H,1H2
InChIKeyJYCZGEVNRFSAQJ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile (CID 10397726) is 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile?
The InChIKey is JYCZGEVNRFSAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,10,13H,1H2.
What are the key properties of 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile?
2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 10397726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).