ethene;isocyanic acid

C5H7N3O3 — CID 172838328

IUPACethene;isocyanic acid
SMILESC=C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C2H4.3CHNO/c1-2;3*2-1-3/h1-2H2;3*2H
InChIKeyWLNQWRXIHNRPJA-UHFFFAOYSA-N
MW157.13 g/mol
LogP0.51
Rot. Bonds

About ethene;isocyanic acid

ethene;isocyanic acid (PubChem CID 172838328) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is ethene;isocyanic acid.

Molecular Properties

Compound Nameethene;isocyanic acid
PubChem CID172838328
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Nameethene;isocyanic acid
SMILESC=C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C2H4.3CHNO/c1-2;3*2-1-3/h1-2H2;3*2H
InChIKeyWLNQWRXIHNRPJA-UHFFFAOYSA-N
XLogP0.51
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;isocyanic acid?
The IUPAC name of ethene;isocyanic acid (CID 172838328) is ethene;isocyanic acid.
What is the SMILES notation for ethene;isocyanic acid?
The canonical SMILES for ethene;isocyanic acid is C=C.N=C=O.N=C=O.N=C=O.
What is the InChIKey of ethene;isocyanic acid?
The InChIKey is WLNQWRXIHNRPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4.3CHNO/c1-2;3*2-1-3/h1-2H2;3*2H.
What are the key properties of ethene;isocyanic acid?
ethene;isocyanic acid has a molecular weight of 157.13 g/mol, XLogP of 0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;isocyanic acid is sourced from PubChem (CID 172838328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).