isocyanic acid;methane

C6H15N3O3 — CID 173322858

IUPACisocyanic acid;methane
SMILESC.C.C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/3CHNO.3CH4/c3*2-1-3;;;/h3*2H;3*1H4
InChIKeyDEUUGCLCNBQWIA-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.61
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 173322858) has the molecular formula C6H15N3O3 and a molecular weight of 177.20 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID173322858
Molecular FormulaC6H15N3O3
Molecular Weight177.20 g/mol
Exact Mass177.11
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/3CHNO.3CH4/c3*2-1-3;;;/h3*2H;3*1H4
InChIKeyDEUUGCLCNBQWIA-UHFFFAOYSA-N
XLogP1.61
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 isocyanic acid;methane?
The IUPAC name of isocyanic acid;methane (CID 173322858) is isocyanic acid;methane.
What is the SMILES notation for isocyanic acid;methane?
The canonical SMILES for isocyanic acid;methane is C.C.C.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is DEUUGCLCNBQWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/3CHNO.3CH4/c3*2-1-3;;;/h3*2H;3*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 177.20 g/mol, XLogP of 1.61, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane is sourced from PubChem (CID 173322858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).