isocyanic acid;1,1,2-trichloroethene

C4H3Cl3N2O2 — CID 175198647

IUPACisocyanic acid;1,1,2-trichloroethene
SMILESClC=C(Cl)Cl.N=C=O.N=C=O
InChIInChI=1S/C2HCl3.2CHNO/c3-1-2(4)5;2*2-1-3/h1H;2*2H
InChIKeyPLUHEEWMHJRXRI-UHFFFAOYSA-N
MW217.44 g/mol
LogP2.30
Rot. Bonds

About isocyanic acid;1,1,2-trichloroethene

isocyanic acid;1,1,2-trichloroethene (PubChem CID 175198647) has the molecular formula C4H3Cl3N2O2 and a molecular weight of 217.44 g/mol. Its IUPAC name is isocyanic acid;1,1,2-trichloroethene.

Molecular Properties

Compound Nameisocyanic acid;1,1,2-trichloroethene
PubChem CID175198647
Molecular FormulaC4H3Cl3N2O2
Molecular Weight217.44 g/mol
Exact Mass215.93
IUPAC Nameisocyanic acid;1,1,2-trichloroethene
SMILESClC=C(Cl)Cl.N=C=O.N=C=O
InChIInChI=1S/C2HCl3.2CHNO/c3-1-2(4)5;2*2-1-3/h1H;2*2H
InChIKeyPLUHEEWMHJRXRI-UHFFFAOYSA-N
XLogP2.30
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.44
LogP ≤ 52.30
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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Related Compounds

Isocyanic acid;1,1,2-trichloroethene
CID 88835069
Chloroethene;isocyanic acid
CID 174391401

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,1,2-trichloroethene?
The IUPAC name of isocyanic acid;1,1,2-trichloroethene (CID 175198647) is isocyanic acid;1,1,2-trichloroethene.
What is the SMILES notation for isocyanic acid;1,1,2-trichloroethene?
The canonical SMILES for isocyanic acid;1,1,2-trichloroethene is ClC=C(Cl)Cl.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1,1,2-trichloroethene?
The InChIKey is PLUHEEWMHJRXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3.2CHNO/c3-1-2(4)5;2*2-1-3/h1H;2*2H.
What are the key properties of isocyanic acid;1,1,2-trichloroethene?
isocyanic acid;1,1,2-trichloroethene has a molecular weight of 217.44 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,1,2-trichloroethene is sourced from PubChem (CID 175198647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).