ethane;isocyanic acid

C4H8N2O2 — CID 87142253

IUPACethane;isocyanic acid
SMILESCC.N=C=O.N=C=O
InChIInChI=1S/C2H6.2CHNO/c1-2;2*2-1-3/h1-2H3;2*2H
InChIKeyACZCVGSXPFEIGP-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.83
Rot. Bonds

About ethane;isocyanic acid

ethane;isocyanic acid (PubChem CID 87142253) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is ethane;isocyanic acid.

Molecular Properties

Compound Nameethane;isocyanic acid
PubChem CID87142253
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Nameethane;isocyanic acid
SMILESCC.N=C=O.N=C=O
InChIInChI=1S/C2H6.2CHNO/c1-2;2*2-1-3/h1-2H3;2*2H
InChIKeyACZCVGSXPFEIGP-UHFFFAOYSA-N
XLogP0.83
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.83
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?
The IUPAC name of ethane;isocyanic acid (CID 87142253) 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.
What is the InChIKey of ethane;isocyanic acid?
The InChIKey is ACZCVGSXPFEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6.2CHNO/c1-2;2*2-1-3/h1-2H3;2*2H.
What are the key properties of ethane;isocyanic acid?
ethane;isocyanic acid has a molecular weight of 116.12 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid is sourced from PubChem (CID 87142253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).