methane diisocyanate

C4H8N2O2-2 — CID 22157706

IUPACmethane diisocyanate
SMILESC.C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/2CNO.2CH4/c2*2-1-3;;/h;;2*1H4/q2*-1;;
InChIKeySOAPWGVLNUNJMF-UHFFFAOYSA-N
MW116.12 g/mol
LogP1.06
Rot. Bonds

About methane diisocyanate

methane diisocyanate (PubChem CID 22157706) has the molecular formula C4H8N2O2-2 and a molecular weight of 116.12 g/mol. Its IUPAC name is methane diisocyanate.

Molecular Properties

Compound Namemethane diisocyanate
PubChem CID22157706
Molecular FormulaC4H8N2O2-2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Namemethane diisocyanate
SMILESC.C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/2CNO.2CH4/c2*2-1-3;;/h;;2*1H4/q2*-1;;
InChIKeySOAPWGVLNUNJMF-UHFFFAOYSA-N
XLogP1.06
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 51.06
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'}

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Frequently Asked Questions

What is the IUPAC name of methane diisocyanate?
The IUPAC name of methane diisocyanate (CID 22157706) is methane diisocyanate.
What is the SMILES notation for methane diisocyanate?
The canonical SMILES for methane diisocyanate is C.C.[N-]=C=O.[N-]=C=O.
What is the InChIKey of methane diisocyanate?
The InChIKey is SOAPWGVLNUNJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2CNO.2CH4/c2*2-1-3;;/h;;2*1H4/q2*-1;;.
What are the key properties of methane diisocyanate?
methane diisocyanate has a molecular weight of 116.12 g/mol, XLogP of 1.06, 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 22157706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).