ethane;isocyanic acid;trihydrate

C4H14N2O5 — CID 174647363

IUPACethane;isocyanic acid;trihydrate
SMILESCC.N=C=O.N=C=O.O.O.O
InChIInChI=1S/C2H6.2CHNO.3H2O/c1-2;2*2-1-3;;;/h1-2H3;2*2H;3*1H2
InChIKeyQWRJUODSINGWOL-UHFFFAOYSA-N
MW170.16 g/mol
LogP-1.65
Rot. Bonds

About ethane;isocyanic acid;trihydrate

ethane;isocyanic acid;trihydrate (PubChem CID 174647363) has the molecular formula C4H14N2O5 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethane;isocyanic acid;trihydrate.

Molecular Properties

Compound Nameethane;isocyanic acid;trihydrate
PubChem CID174647363
Molecular FormulaC4H14N2O5
Molecular Weight170.16 g/mol
Exact Mass170.09
IUPAC Nameethane;isocyanic acid;trihydrate
SMILESCC.N=C=O.N=C=O.O.O.O
InChIInChI=1S/C2H6.2CHNO.3H2O/c1-2;2*2-1-3;;;/h1-2H3;2*2H;3*1H2
InChIKeyQWRJUODSINGWOL-UHFFFAOYSA-N
XLogP-1.65
TPSA176.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.65
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 ethane;isocyanic acid;trihydrate?
The IUPAC name of ethane;isocyanic acid;trihydrate (CID 174647363) is ethane;isocyanic acid;trihydrate.
What is the SMILES notation for ethane;isocyanic acid;trihydrate?
The canonical SMILES for ethane;isocyanic acid;trihydrate is CC.N=C=O.N=C=O.O.O.O.
What is the InChIKey of ethane;isocyanic acid;trihydrate?
The InChIKey is QWRJUODSINGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6.2CHNO.3H2O/c1-2;2*2-1-3;;;/h1-2H3;2*2H;3*1H2.
What are the key properties of ethane;isocyanic acid;trihydrate?
ethane;isocyanic acid;trihydrate has a molecular weight of 170.16 g/mol, XLogP of -1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid;trihydrate is sourced from PubChem (CID 174647363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).