3-isocyanato-4-methylpyridine

C7H6N2O — CID 56972667

IUPAC3-isocyanato-4-methylpyridine
SMILESCc1ccncc1N=C=O
InChIInChI=1S/C7H6N2O/c1-6-2-3-8-4-7(6)9-5-10/h2-4H,1H3
InChIKeyIFXDWHAYRDJEEB-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.36
Rot. Bonds1

About 3-isocyanato-4-methylpyridine

3-isocyanato-4-methylpyridine (PubChem CID 56972667) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 3-isocyanato-4-methylpyridine.

Molecular Properties

Compound Name3-isocyanato-4-methylpyridine
PubChem CID56972667
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name3-isocyanato-4-methylpyridine
SMILESCc1ccncc1N=C=O
InChIInChI=1S/C7H6N2O/c1-6-2-3-8-4-7(6)9-5-10/h2-4H,1H3
InChIKeyIFXDWHAYRDJEEB-UHFFFAOYSA-N
XLogP1.36
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.36
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 3-isocyanato-4-methylpyridine 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 3-isocyanato-4-methylpyridine?
The IUPAC name of 3-isocyanato-4-methylpyridine (CID 56972667) is 3-isocyanato-4-methylpyridine.
What is the SMILES notation for 3-isocyanato-4-methylpyridine?
The canonical SMILES for 3-isocyanato-4-methylpyridine is Cc1ccncc1N=C=O.
What is the InChIKey of 3-isocyanato-4-methylpyridine?
The InChIKey is IFXDWHAYRDJEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-6-2-3-8-4-7(6)9-5-10/h2-4H,1H3.
What are the key properties of 3-isocyanato-4-methylpyridine?
3-isocyanato-4-methylpyridine has a molecular weight of 134.14 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-methylpyridine is sourced from PubChem (CID 56972667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).