methane diisocyanate

C8H24N2O2-2 — CID 21225503

IUPACmethane diisocyanate
SMILESC.C.C.C.C.C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/2CNO.6CH4/c2*2-1-3;;;;;;/h;;6*1H4/q2*-1;;;;;;
InChIKeyCUCDFQQPPYBPOY-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.60
Rot. Bonds

About methane diisocyanate

methane diisocyanate (PubChem CID 21225503) has the molecular formula C8H24N2O2-2 and a molecular weight of 180.29 g/mol. Its IUPAC name is methane diisocyanate.

Molecular Properties

Compound Namemethane diisocyanate
PubChem CID21225503
Molecular FormulaC8H24N2O2-2
Molecular Weight180.29 g/mol
Exact Mass180.18
IUPAC Namemethane diisocyanate
SMILESC.C.C.C.C.C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/2CNO.6CH4/c2*2-1-3;;;;;;/h;;6*1H4/q2*-1;;;;;;
InChIKeyCUCDFQQPPYBPOY-UHFFFAOYSA-N
XLogP3.60
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methane diisocyanate 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 methane diisocyanate?
The IUPAC name of methane diisocyanate (CID 21225503) is methane diisocyanate.
What is the SMILES notation for methane diisocyanate?
The canonical SMILES for methane diisocyanate is C.C.C.C.C.C.[N-]=C=O.[N-]=C=O.
What is the InChIKey of methane diisocyanate?
The InChIKey is CUCDFQQPPYBPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2CNO.6CH4/c2*2-1-3;;;;;;/h;;6*1H4/q2*-1;;;;;;.
What are the key properties of methane diisocyanate?
methane diisocyanate has a molecular weight of 180.29 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane diisocyanate is sourced from PubChem (CID 21225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).