isocyanic acid;1,1,2-trichloroethene

C3H2Cl3NO — CID 88835069

IUPACisocyanic acid;1,1,2-trichloroethene
SMILESClC=C(Cl)Cl.N=C=O
InChIInChI=1S/C2HCl3.CHNO/c3-1-2(4)5;2-1-3/h1H;2H
InChIKeyDMMRCMGFZQBPDC-UHFFFAOYSA-N
MW174.41 g/mol
LogP2.40
Rot. Bonds

About isocyanic acid;1,1,2-trichloroethene

isocyanic acid;1,1,2-trichloroethene (PubChem CID 88835069) has the molecular formula C3H2Cl3NO and a molecular weight of 174.41 g/mol. Its IUPAC name is isocyanic acid;1,1,2-trichloroethene.

Molecular Properties

Compound Nameisocyanic acid;1,1,2-trichloroethene
PubChem CID88835069
Molecular FormulaC3H2Cl3NO
Molecular Weight174.41 g/mol
Exact Mass172.92
IUPAC Nameisocyanic acid;1,1,2-trichloroethene
SMILESClC=C(Cl)Cl.N=C=O
InChIInChI=1S/C2HCl3.CHNO/c3-1-2(4)5;2-1-3/h1H;2H
InChIKeyDMMRCMGFZQBPDC-UHFFFAOYSA-N
XLogP2.40
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 isocyanic acid;1,1,2-trichloroethene?
The IUPAC name of isocyanic acid;1,1,2-trichloroethene (CID 88835069) 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.
What is the InChIKey of isocyanic acid;1,1,2-trichloroethene?
The InChIKey is DMMRCMGFZQBPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3.CHNO/c3-1-2(4)5;2-1-3/h1H;2H.
What are the key properties of isocyanic acid;1,1,2-trichloroethene?
isocyanic acid;1,1,2-trichloroethene has a molecular weight of 174.41 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,1,2-trichloroethene is sourced from PubChem (CID 88835069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).