2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile

C15H12ClNO2 — CID 173075877

IUPAC2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile
SMILESN#Cc1ccccc1C(O)OCc1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO2/c16-13-6-3-4-11(8-13)10-19-15(18)14-7-2-1-5-12(14)9-17/h1-8,15,18H,10H2
InChIKeyJSOJODYVZBRCOS-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile

2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile (PubChem CID 173075877) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile
PubChem CID173075877
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile
SMILESN#Cc1ccccc1C(O)OCc1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO2/c16-13-6-3-4-11(8-13)10-19-15(18)14-7-2-1-5-12(14)9-17/h1-8,15,18H,10H2
InChIKeyJSOJODYVZBRCOS-UHFFFAOYSA-N
XLogP3.42
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile?
The IUPAC name of 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile (CID 173075877) is 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile is N#Cc1ccccc1C(O)OCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile?
The InChIKey is JSOJODYVZBRCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-13-6-3-4-11(8-13)10-19-15(18)14-7-2-1-5-12(14)9-17/h1-8,15,18H,10H2.
What are the key properties of 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile?
2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxy-hydroxymethyl]benzonitrile is sourced from PubChem (CID 173075877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).