isocyanic acid;methane

C43H148N8O8 — CID 173240059

IUPACisocyanic acid;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/8CHNO.35CH4/c8*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*2H;35*1H4
InChIKeyXVTFJSLNORGLMF-UHFFFAOYSA-N
MW905.71 g/mol
LogP21.47
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 173240059) has the molecular formula C43H148N8O8 and a molecular weight of 905.71 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID173240059
Molecular FormulaC43H148N8O8
Molecular Weight905.71 g/mol
Exact Mass905.14
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/8CHNO.35CH4/c8*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*2H;35*1H4
InChIKeyXVTFJSLNORGLMF-UHFFFAOYSA-N
XLogP21.47
TPSA327.36 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.71
LogP ≤ 521.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

isocyanic acid;methane;hexahydrofluoride
CID 173057385
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;trihydrochloride
CID 172863898
isocyanic acid;nickel
CID 88815088
isocyanic acid;zirconium
CID 173007129
isocyanic acid;lanthanum
CID 160896504
isocyanic acid;hexahydrobromide
CID 172844137
cyclohexane;isocyanic acid;methane
CID 172752556

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane?
The IUPAC name of isocyanic acid;methane (CID 173240059) 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.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is XVTFJSLNORGLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/8CHNO.35CH4/c8*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*2H;35*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 905.71 g/mol, XLogP of 21.47, 0 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane is sourced from PubChem (CID 173240059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).