ethane;isocyanic acid

C10H26N2O2 — CID 158308265

IUPACethane;isocyanic acid
SMILESCC.CC.CC.CC.N=C=O.N=C=O
InChIInChI=1S/4C2H6.2CHNO/c4*1-2;2*2-1-3/h4*1-2H3;2*2H
InChIKeyGNJAGISYVQVXJD-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.91
Rot. Bonds

About ethane;isocyanic acid

ethane;isocyanic acid (PubChem CID 158308265) has the molecular formula C10H26N2O2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;isocyanic acid.

Molecular Properties

Compound Nameethane;isocyanic acid
PubChem CID158308265
Molecular FormulaC10H26N2O2
Molecular Weight206.33 g/mol
Exact Mass206.20
IUPAC Nameethane;isocyanic acid
SMILESCC.CC.CC.CC.N=C=O.N=C=O
InChIInChI=1S/4C2H6.2CHNO/c4*1-2;2*2-1-3/h4*1-2H3;2*2H
InChIKeyGNJAGISYVQVXJD-UHFFFAOYSA-N
XLogP3.91
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.91
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 158308265) is ethane;isocyanic acid.
What is the SMILES notation for ethane;isocyanic acid?
The canonical SMILES for ethane;isocyanic acid is CC.CC.CC.CC.N=C=O.N=C=O.
What is the InChIKey of ethane;isocyanic acid?
The InChIKey is GNJAGISYVQVXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C2H6.2CHNO/c4*1-2;2*2-1-3/h4*1-2H3;2*2H.
What are the key properties of ethane;isocyanic acid?
ethane;isocyanic acid has a molecular weight of 206.33 g/mol, XLogP of 3.91, 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 158308265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).