2-isocyanato-3-methylbenzonitrile

C9H6N2O — CID 54290769

IUPAC2-isocyanato-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N=C=O
InChIInChI=1S/C9H6N2O/c1-7-3-2-4-8(5-10)9(7)11-6-12/h2-4H,1H3
InChIKeyRXIOWVDGENKOFX-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.83
Rot. Bonds1

About 2-isocyanato-3-methylbenzonitrile

2-isocyanato-3-methylbenzonitrile (PubChem CID 54290769) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-isocyanato-3-methylbenzonitrile.

Molecular Properties

Compound Name2-isocyanato-3-methylbenzonitrile
PubChem CID54290769
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2-isocyanato-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N=C=O
InChIInChI=1S/C9H6N2O/c1-7-3-2-4-8(5-10)9(7)11-6-12/h2-4H,1H3
InChIKeyRXIOWVDGENKOFX-UHFFFAOYSA-N
XLogP1.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.83
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'}

Analyze 2-isocyanato-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methylbenzonitrile?
The IUPAC name of 2-isocyanato-3-methylbenzonitrile (CID 54290769) is 2-isocyanato-3-methylbenzonitrile.
What is the SMILES notation for 2-isocyanato-3-methylbenzonitrile?
The canonical SMILES for 2-isocyanato-3-methylbenzonitrile is Cc1cccc(C#N)c1N=C=O.
What is the InChIKey of 2-isocyanato-3-methylbenzonitrile?
The InChIKey is RXIOWVDGENKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-7-3-2-4-8(5-10)9(7)11-6-12/h2-4H,1H3.
What are the key properties of 2-isocyanato-3-methylbenzonitrile?
2-isocyanato-3-methylbenzonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methylbenzonitrile is sourced from PubChem (CID 54290769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).