ethane;isocyanic acid

C6H10N4O4 — CID 172860802

IUPACethane;isocyanic acid
SMILESCC.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C2H6.4CHNO/c1-2;4*2-1-3/h1-2H3;4*2H
InChIKeyZIDPQJFPXZZWPJ-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.63
Rot. Bonds

About ethane;isocyanic acid

ethane;isocyanic acid (PubChem CID 172860802) has the molecular formula C6H10N4O4 and a molecular weight of 202.17 g/mol. Its IUPAC name is ethane;isocyanic acid.

Molecular Properties

Compound Nameethane;isocyanic acid
PubChem CID172860802
Molecular FormulaC6H10N4O4
Molecular Weight202.17 g/mol
Exact Mass202.07
IUPAC Nameethane;isocyanic acid
SMILESCC.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C2H6.4CHNO/c1-2;4*2-1-3/h1-2H3;4*2H
InChIKeyZIDPQJFPXZZWPJ-UHFFFAOYSA-N
XLogP0.63
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.63
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 ethane;isocyanic acid?
The IUPAC name of ethane;isocyanic acid (CID 172860802) is ethane;isocyanic acid.
What is the SMILES notation for ethane;isocyanic acid?
The canonical SMILES for ethane;isocyanic acid is CC.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of ethane;isocyanic acid?
The InChIKey is ZIDPQJFPXZZWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6.4CHNO/c1-2;4*2-1-3/h1-2H3;4*2H.
What are the key properties of ethane;isocyanic acid?
ethane;isocyanic acid has a molecular weight of 202.17 g/mol, XLogP of 0.63, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid is sourced from PubChem (CID 172860802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).