chloroethene;isocyanic acid

C4H5ClN2O2 — CID 174391401

IUPACchloroethene;isocyanic acid
SMILESC=CCl.N=C=O.N=C=O
InChIInChI=1S/C2H3Cl.2CHNO/c1-2-3;2*2-1-3/h2H,1H2;2*2H
InChIKeyBDASWQODLZRPIS-UHFFFAOYSA-N
MW148.55 g/mol
LogP1.17
Rot. Bonds

About chloroethene;isocyanic acid

chloroethene;isocyanic acid (PubChem CID 174391401) has the molecular formula C4H5ClN2O2 and a molecular weight of 148.55 g/mol. Its IUPAC name is chloroethene;isocyanic acid.

Molecular Properties

Compound Namechloroethene;isocyanic acid
PubChem CID174391401
Molecular FormulaC4H5ClN2O2
Molecular Weight148.55 g/mol
Exact Mass148.00
IUPAC Namechloroethene;isocyanic acid
SMILESC=CCl.N=C=O.N=C=O
InChIInChI=1S/C2H3Cl.2CHNO/c1-2-3;2*2-1-3/h2H,1H2;2*2H
InChIKeyBDASWQODLZRPIS-UHFFFAOYSA-N
XLogP1.17
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.55
LogP ≤ 51.17
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 chloroethene;isocyanic acid?
The IUPAC name of chloroethene;isocyanic acid (CID 174391401) is chloroethene;isocyanic acid.
What is the SMILES notation for chloroethene;isocyanic acid?
The canonical SMILES for chloroethene;isocyanic acid is C=CCl.N=C=O.N=C=O.
What is the InChIKey of chloroethene;isocyanic acid?
The InChIKey is BDASWQODLZRPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl.2CHNO/c1-2-3;2*2-1-3/h2H,1H2;2*2H.
What are the key properties of chloroethene;isocyanic acid?
chloroethene;isocyanic acid has a molecular weight of 148.55 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;isocyanic acid is sourced from PubChem (CID 174391401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).