isocyanic acid;methane

C10H28N4O4 — CID 173080947

IUPACisocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/4CHNO.6CH4/c4*2-1-3;;;;;;/h4*2H;6*1H4
InChIKeyYRSDOIWIZFIZPS-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.42
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 173080947) has the molecular formula C10H28N4O4 and a molecular weight of 268.36 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID173080947
Molecular FormulaC10H28N4O4
Molecular Weight268.36 g/mol
Exact Mass268.21
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/4CHNO.6CH4/c4*2-1-3;;;;;;/h4*2H;6*1H4
InChIKeyYRSDOIWIZFIZPS-UHFFFAOYSA-N
XLogP3.42
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 173080947) 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.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is YRSDOIWIZFIZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/4CHNO.6CH4/c4*2-1-3;;;;;;/h4*2H;6*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 268.36 g/mol, XLogP of 3.42, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane is sourced from PubChem (CID 173080947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).