isocyanic acid;methane

C9H30N2O2 — CID 172996530

IUPACisocyanic acid;methane
SMILESC.C.C.C.C.C.C.N=C=O.N=C=O
InChIInChI=1S/2CHNO.7CH4/c2*2-1-3;;;;;;;/h2*2H;7*1H4
InChIKeyCDQGCEAWBNBYID-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.25
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 172996530) has the molecular formula C9H30N2O2 and a molecular weight of 198.35 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID172996530
Molecular FormulaC9H30N2O2
Molecular Weight198.35 g/mol
Exact Mass198.23
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.C.C.C.C.N=C=O.N=C=O
InChIInChI=1S/2CHNO.7CH4/c2*2-1-3;;;;;;;/h2*2H;7*1H4
InChIKeyCDQGCEAWBNBYID-UHFFFAOYSA-N
XLogP4.25
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane?
The IUPAC name of isocyanic acid;methane (CID 172996530) 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.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is CDQGCEAWBNBYID-UHFFFAOYSA-N. The full InChI is InChI=1S/2CHNO.7CH4/c2*2-1-3;;;;;;;/h2*2H;7*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 198.35 g/mol, XLogP of 4.25, 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 172996530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).