isocyanic acid;methane

C9H27N3O3 — CID 172996668

IUPACisocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/3CHNO.6CH4/c3*2-1-3;;;;;;/h3*2H;6*1H4
InChIKeyPMRWYHFQUKJXGC-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.52
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 172996668) has the molecular formula C9H27N3O3 and a molecular weight of 225.33 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID172996668
Molecular FormulaC9H27N3O3
Molecular Weight225.33 g/mol
Exact Mass225.21
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/3CHNO.6CH4/c3*2-1-3;;;;;;/h3*2H;6*1H4
InChIKeyPMRWYHFQUKJXGC-UHFFFAOYSA-N
XLogP3.52
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.52
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 172996668) 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.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is PMRWYHFQUKJXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/3CHNO.6CH4/c3*2-1-3;;;;;;/h3*2H;6*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 225.33 g/mol, XLogP of 3.52, 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 172996668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).