diisocyanatomethane;methanediol

C4H6N2O4 — CID 91356250

IUPACdiisocyanatomethane;methanediol
SMILESO=C=NCN=C=O.OCO
InChIInChI=1S/C3H2N2O2.CH4O2/c6-2-4-1-5-3-7;2-1-3/h1H2;2-3H,1H2
InChIKeyGKBSFQLBMJIGDG-UHFFFAOYSA-N
MW146.10 g/mol
LogP-1.46
Rot. Bonds2

About diisocyanatomethane;methanediol

diisocyanatomethane;methanediol (PubChem CID 91356250) has the molecular formula C4H6N2O4 and a molecular weight of 146.10 g/mol. Its IUPAC name is diisocyanatomethane;methanediol.

Molecular Properties

Compound Namediisocyanatomethane;methanediol
PubChem CID91356250
Molecular FormulaC4H6N2O4
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Namediisocyanatomethane;methanediol
SMILESO=C=NCN=C=O.OCO
InChIInChI=1S/C3H2N2O2.CH4O2/c6-2-4-1-5-3-7;2-1-3/h1H2;2-3H,1H2
InChIKeyGKBSFQLBMJIGDG-UHFFFAOYSA-N
XLogP-1.46
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 diisocyanatomethane;methanediol?
The IUPAC name of diisocyanatomethane;methanediol (CID 91356250) is diisocyanatomethane;methanediol.
What is the SMILES notation for diisocyanatomethane;methanediol?
The canonical SMILES for diisocyanatomethane;methanediol is O=C=NCN=C=O.OCO.
What is the InChIKey of diisocyanatomethane;methanediol?
The InChIKey is GKBSFQLBMJIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2.CH4O2/c6-2-4-1-5-3-7;2-1-3/h1H2;2-3H,1H2.
What are the key properties of diisocyanatomethane;methanediol?
diisocyanatomethane;methanediol has a molecular weight of 146.10 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diisocyanatomethane;methanediol is sourced from PubChem (CID 91356250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).