ethene;isocyanic acid

C8H14N2O2 — CID 172763910

IUPACethene;isocyanic acid
SMILESC=C.C=C.C=C.N=C=O.N=C=O
InChIInChI=1S/3C2H4.2CHNO/c3*1-2;2*2-1-3/h3*1-2H2;2*2H
InChIKeyMBCUNESSWNAVFL-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.21
Rot. Bonds

About ethene;isocyanic acid

ethene;isocyanic acid (PubChem CID 172763910) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethene;isocyanic acid.

Molecular Properties

Compound Nameethene;isocyanic acid
PubChem CID172763910
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethene;isocyanic acid
SMILESC=C.C=C.C=C.N=C=O.N=C=O
InChIInChI=1S/3C2H4.2CHNO/c3*1-2;2*2-1-3/h3*1-2H2;2*2H
InChIKeyMBCUNESSWNAVFL-UHFFFAOYSA-N
XLogP2.21
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.21
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'}, {'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 172763910) is ethene;isocyanic acid.
What is the SMILES notation for ethene;isocyanic acid?
The canonical SMILES for ethene;isocyanic acid is C=C.C=C.C=C.N=C=O.N=C=O.
What is the InChIKey of ethene;isocyanic acid?
The InChIKey is MBCUNESSWNAVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H4.2CHNO/c3*1-2;2*2-1-3/h3*1-2H2;2*2H.
What are the key properties of ethene;isocyanic acid?
ethene;isocyanic acid has a molecular weight of 170.21 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;isocyanic acid is sourced from PubChem (CID 172763910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).