ethenamine;isocyanic acid

C3H6N2O — CID 174866502

IUPACethenamine;isocyanic acid
SMILESC=CN.N=C=O
InChIInChI=1S/C2H5N.CHNO/c1-2-3;2-1-3/h2H,1,3H2;2H
InChIKeySICOLOOWTSKEEJ-UHFFFAOYSA-N
MW86.09 g/mol
LogP-0.01
Rot. Bonds

About ethenamine;isocyanic acid

ethenamine;isocyanic acid (PubChem CID 174866502) has the molecular formula C3H6N2O and a molecular weight of 86.09 g/mol. Its IUPAC name is ethenamine;isocyanic acid.

Molecular Properties

Compound Nameethenamine;isocyanic acid
PubChem CID174866502
Molecular FormulaC3H6N2O
Molecular Weight86.09 g/mol
Exact Mass86.05
IUPAC Nameethenamine;isocyanic acid
SMILESC=CN.N=C=O
InChIInChI=1S/C2H5N.CHNO/c1-2-3;2-1-3/h2H,1,3H2;2H
InChIKeySICOLOOWTSKEEJ-UHFFFAOYSA-N
XLogP-0.01
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethenylsilane;isocyanic acid
CID 172759413
hydrazine;isocyanic acid
CID 88746590
(112C)ethenamine
CID 173062115
isocyanic acid;bis(pent-1-ene)
CID 173231013
isocyanic acid;hexahydrobromide
CID 172844137
isocyanic acid;methane
CID 173240059
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;trihydrochloride
CID 172863898

Frequently Asked Questions

What is the IUPAC name of ethenamine;isocyanic acid?
The IUPAC name of ethenamine;isocyanic acid (CID 174866502) is ethenamine;isocyanic acid.
What is the SMILES notation for ethenamine;isocyanic acid?
The canonical SMILES for ethenamine;isocyanic acid is C=CN.N=C=O.
What is the InChIKey of ethenamine;isocyanic acid?
The InChIKey is SICOLOOWTSKEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N.CHNO/c1-2-3;2-1-3/h2H,1,3H2;2H.
What are the key properties of ethenamine;isocyanic acid?
ethenamine;isocyanic acid has a molecular weight of 86.09 g/mol, XLogP of -0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenamine;isocyanic acid is sourced from PubChem (CID 174866502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).