isocyanic acid;methane

C6H18N2O2 — CID 172995188

IUPACisocyanic acid;methane
SMILESC.C.C.C.N=C=O.N=C=O
InChIInChI=1S/2CHNO.4CH4/c2*2-1-3;;;;/h2*2H;4*1H4
InChIKeyVVFLSULSIIUTDP-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.35
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 172995188) has the molecular formula C6H18N2O2 and a molecular weight of 150.22 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID172995188
Molecular FormulaC6H18N2O2
Molecular Weight150.22 g/mol
Exact Mass150.14
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.C.N=C=O.N=C=O
InChIInChI=1S/2CHNO.4CH4/c2*2-1-3;;;;/h2*2H;4*1H4
InChIKeyVVFLSULSIIUTDP-UHFFFAOYSA-N
XLogP2.35
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethane;isocyanic acid
CID 87142253
Isocyanic acid;methoxymethane
CID 87831958
Ethane;isocyanic acid
CID 158308265
Methane;urea;hydrate
CID 158608154
Azane;isocyanic acid;methane;urea
CID 160225155
Formaldehyde;isocyanic acid;methane
CID 160472805
Isocyanic acid;methane
CID 161860539
Isocyanic acid;methane
CID 172751455
Ethane;isocyanic acid
CID 172787703
Isocyanic acid;methane
CID 172811009
Isocyanic acid;methane
CID 172811577
Isocyanic acid;methane
CID 172817116

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane?
The IUPAC name of isocyanic acid;methane (CID 172995188) is isocyanic acid;methane.
What is the SMILES notation for isocyanic acid;methane?
The canonical SMILES for isocyanic acid;methane is C.C.C.C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is VVFLSULSIIUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2CHNO.4CH4/c2*2-1-3;;;;/h2*2H;4*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 150.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane is sourced from PubChem (CID 172995188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).