2-isocyanatobenzonitrile

C8H4N2O — CID 2735873

IUPAC2-isocyanatobenzonitrile
SMILESN#Cc1ccccc1N=C=O
InChIInChI=1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
InChIKeyFQLNVWAFXQUXGW-UHFFFAOYSA-N
MW144.13 g/mol
LogP1.53
Rot. Bonds1

About 2-isocyanatobenzonitrile

2-isocyanatobenzonitrile (PubChem CID 2735873) has the molecular formula C8H4N2O and a molecular weight of 144.13 g/mol. Its IUPAC name is 2-isocyanatobenzonitrile.

Molecular Properties

Compound Name2-isocyanatobenzonitrile
PubChem CID2735873
Molecular FormulaC8H4N2O
Molecular Weight144.13 g/mol
Exact Mass144.03
IUPAC Name2-isocyanatobenzonitrile
SMILESN#Cc1ccccc1N=C=O
InChIInChI=1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
InChIKeyFQLNVWAFXQUXGW-UHFFFAOYSA-N
XLogP1.53
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 51.53
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-isocyanatobenzonitrile?
The IUPAC name of 2-isocyanatobenzonitrile (CID 2735873) is 2-isocyanatobenzonitrile.
What is the SMILES notation for 2-isocyanatobenzonitrile?
The canonical SMILES for 2-isocyanatobenzonitrile is N#Cc1ccccc1N=C=O.
What is the InChIKey of 2-isocyanatobenzonitrile?
The InChIKey is FQLNVWAFXQUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H.
What are the key properties of 2-isocyanatobenzonitrile?
2-isocyanatobenzonitrile has a molecular weight of 144.13 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobenzonitrile is sourced from PubChem (CID 2735873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).