diisocyanatomethane;isocyanic acid;methane

C11H28N4O4 — CID 175002046

IUPACdiisocyanatomethane;isocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.O=C=NCN=C=O
InChIInChI=1S/C3H2N2O2.2CHNO.6CH4/c6-2-4-1-5-3-7;2*2-1-3;;;;;;/h1H2;2*2H;6*1H4
InChIKeyVGSLQGAQBLVBMS-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.23
Rot. Bonds2

About diisocyanatomethane;isocyanic acid;methane

diisocyanatomethane;isocyanic acid;methane (PubChem CID 175002046) has the molecular formula C11H28N4O4 and a molecular weight of 280.37 g/mol. Its IUPAC name is diisocyanatomethane;isocyanic acid;methane.

Molecular Properties

Compound Namediisocyanatomethane;isocyanic acid;methane
PubChem CID175002046
Molecular FormulaC11H28N4O4
Molecular Weight280.37 g/mol
Exact Mass280.21
IUPAC Namediisocyanatomethane;isocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.O=C=NCN=C=O
InChIInChI=1S/C3H2N2O2.2CHNO.6CH4/c6-2-4-1-5-3-7;2*2-1-3;;;;;;/h1H2;2*2H;6*1H4
InChIKeyVGSLQGAQBLVBMS-UHFFFAOYSA-N
XLogP3.23
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diisocyanatomethane;methanediol
CID 91356250
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
isocyanatoethane;isocyanic acid
CID 87805421
2-isocyanatoethanol;isocyanic acid
CID 146464763
isocyanic acid;methane
CID 173240059
isocyanic acid;methane;hexahydrofluoride
CID 173057385
dichloromethane;isocyanic acid;methane
CID 172756177
isocyanic acid;methane;propane
CID 174983987
1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
CID 174964080
1-isocyanatopentane;isocyanic acid
CID 88728305
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
CID 174486746
azido(isocyanato)methane
CID 19934317

Frequently Asked Questions

What is the IUPAC name of diisocyanatomethane;isocyanic acid;methane?
The IUPAC name of diisocyanatomethane;isocyanic acid;methane (CID 175002046) is diisocyanatomethane;isocyanic acid;methane.
What is the SMILES notation for diisocyanatomethane;isocyanic acid;methane?
The canonical SMILES for diisocyanatomethane;isocyanic acid;methane is C.C.C.C.C.C.N=C=O.N=C=O.O=C=NCN=C=O.
What is the InChIKey of diisocyanatomethane;isocyanic acid;methane?
The InChIKey is VGSLQGAQBLVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2.2CHNO.6CH4/c6-2-4-1-5-3-7;2*2-1-3;;;;;;/h1H2;2*2H;6*1H4.
What are the key properties of diisocyanatomethane;isocyanic acid;methane?
diisocyanatomethane;isocyanic acid;methane has a molecular weight of 280.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diisocyanatomethane;isocyanic acid;methane is sourced from PubChem (CID 175002046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).