dicesium diisocyanate

C2Cs2N2O2 — CID 158783329

IUPACdicesium diisocyanate
SMILES[Cs+].[Cs+].[N-]=C=O.[N-]=C=O
InChIInChI=1S/2CNO.2Cs/c2*2-1-3;;/q2*-1;2*+1
InChIKeyIRJABJQFJDVDAP-UHFFFAOYSA-N
MW349.84 g/mol
LogP-6.21
Rot. Bonds

About dicesium diisocyanate

dicesium diisocyanate (PubChem CID 158783329) has the molecular formula C2Cs2N2O2 and a molecular weight of 349.84 g/mol. Its IUPAC name is dicesium diisocyanate.

Molecular Properties

Compound Namedicesium diisocyanate
PubChem CID158783329
Molecular FormulaC2Cs2N2O2
Molecular Weight349.84 g/mol
Exact Mass349.81
IUPAC Namedicesium diisocyanate
SMILES[Cs+].[Cs+].[N-]=C=O.[N-]=C=O
InChIInChI=1S/2CNO.2Cs/c2*2-1-3;;/q2*-1;2*+1
InChIKeyIRJABJQFJDVDAP-UHFFFAOYSA-N
XLogP-6.21
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 5-6.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dicesium diisocyanate?
The IUPAC name of dicesium diisocyanate (CID 158783329) is dicesium diisocyanate.
What is the SMILES notation for dicesium diisocyanate?
The canonical SMILES for dicesium diisocyanate is [Cs+].[Cs+].[N-]=C=O.[N-]=C=O.
What is the InChIKey of dicesium diisocyanate?
The InChIKey is IRJABJQFJDVDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2CNO.2Cs/c2*2-1-3;;/q2*-1;2*+1.
What are the key properties of dicesium diisocyanate?
dicesium diisocyanate has a molecular weight of 349.84 g/mol, XLogP of -6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium diisocyanate is sourced from PubChem (CID 158783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).