isocyanic acid;methane

C11H29N5O5 — CID 173019589

IUPACisocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/5CHNO.6CH4/c5*2-1-3;;;;;;/h5*2H;6*1H4
InChIKeyCZJURBBUSGABOU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.32
Rot. Bonds

About isocyanic acid;methane

isocyanic acid;methane (PubChem CID 173019589) has the molecular formula C11H29N5O5 and a molecular weight of 311.38 g/mol. Its IUPAC name is isocyanic acid;methane.

Molecular Properties

Compound Nameisocyanic acid;methane
PubChem CID173019589
Molecular FormulaC11H29N5O5
Molecular Weight311.38 g/mol
Exact Mass311.22
IUPAC Nameisocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/5CHNO.6CH4/c5*2-1-3;;;;;;/h5*2H;6*1H4
InChIKeyCZJURBBUSGABOU-UHFFFAOYSA-N
XLogP3.32
TPSA204.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 173019589) 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.N=C=O.
What is the InChIKey of isocyanic acid;methane?
The InChIKey is CZJURBBUSGABOU-UHFFFAOYSA-N. The full InChI is InChI=1S/5CHNO.6CH4/c5*2-1-3;;;;;;/h5*2H;6*1H4.
What are the key properties of isocyanic acid;methane?
isocyanic acid;methane has a molecular weight of 311.38 g/mol, XLogP of 3.32, 0 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane is sourced from PubChem (CID 173019589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).