2-[2-(isocyanatomethyl)phenyl]benzonitrile

C15H10N2O — CID 142679216

IUPAC2-[2-(isocyanatomethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1CN=C=O
InChIInChI=1S/C15H10N2O/c16-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)10-17-11-18/h1-8H,10H2
InChIKeyKEQUDOANUCGUNM-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.06
Rot. Bonds3

About 2-[2-(isocyanatomethyl)phenyl]benzonitrile

2-[2-(isocyanatomethyl)phenyl]benzonitrile (PubChem CID 142679216) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[2-(isocyanatomethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(isocyanatomethyl)phenyl]benzonitrile
PubChem CID142679216
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name2-[2-(isocyanatomethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1CN=C=O
InChIInChI=1S/C15H10N2O/c16-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)10-17-11-18/h1-8H,10H2
InChIKeyKEQUDOANUCGUNM-UHFFFAOYSA-N
XLogP3.06
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(isocyanatomethyl)phenyl]benzonitrile?
The IUPAC name of 2-[2-(isocyanatomethyl)phenyl]benzonitrile (CID 142679216) is 2-[2-(isocyanatomethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(isocyanatomethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2-(isocyanatomethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1CN=C=O.
What is the InChIKey of 2-[2-(isocyanatomethyl)phenyl]benzonitrile?
The InChIKey is KEQUDOANUCGUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c16-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)10-17-11-18/h1-8H,10H2.
What are the key properties of 2-[2-(isocyanatomethyl)phenyl]benzonitrile?
2-[2-(isocyanatomethyl)phenyl]benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isocyanatomethyl)phenyl]benzonitrile is sourced from PubChem (CID 142679216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).