trichloro(isocyanatooxy)methane

C2Cl3NO2 — CID 11116588

IUPACtrichloro(isocyanatooxy)methane
SMILESO=C=NOC(Cl)(Cl)Cl
InChIInChI=1S/C2Cl3NO2/c3-2(4,5)8-6-1-7
InChIKeyQKZGCSYCKXGVKF-UHFFFAOYSA-N
MW176.39 g/mol
LogP1.58
Rot. Bonds1

About trichloro(isocyanatooxy)methane

trichloro(isocyanatooxy)methane (PubChem CID 11116588) has the molecular formula C2Cl3NO2 and a molecular weight of 176.39 g/mol. Its IUPAC name is trichloro(isocyanatooxy)methane.

Molecular Properties

Compound Nametrichloro(isocyanatooxy)methane
PubChem CID11116588
Molecular FormulaC2Cl3NO2
Molecular Weight176.39 g/mol
Exact Mass174.90
IUPAC Nametrichloro(isocyanatooxy)methane
SMILESO=C=NOC(Cl)(Cl)Cl
InChIInChI=1S/C2Cl3NO2/c3-2(4,5)8-6-1-7
InChIKeyQKZGCSYCKXGVKF-UHFFFAOYSA-N
XLogP1.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2-pentachloro-2-isocyanatoethane
CID 10922755
benzene;triisocyanatooxy(sulfanylidene)-lambda5-phosphane
CID 18410041
2-chloro-2-isocyanato-3,3-dimethylbutane
CID 134871631
1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
CID 57189263
isocyanatooxycyclobutane
CID 87455427
2-chlorobutan-2-yl N-(oxomethylidene)carbamate
CID 71444585
2-isocyanato-4,6-dimethoxy-1,3,5-triazine
CID 23555917
isocyanatosulfinyl hypochlorite
CID 20694166
oxo(polanylimino)methane
CID 173033131
iodoform;methylimino(oxo)methane
CID 123231601
1-chloro-3-isocyanatoprop-1-ene
CID 151240054
1-isocyanato-2-sulfanyloxyethane
CID 150792166

Frequently Asked Questions

What is the IUPAC name of trichloro(isocyanatooxy)methane?
The IUPAC name of trichloro(isocyanatooxy)methane (CID 11116588) is trichloro(isocyanatooxy)methane.
What is the SMILES notation for trichloro(isocyanatooxy)methane?
The canonical SMILES for trichloro(isocyanatooxy)methane is O=C=NOC(Cl)(Cl)Cl.
What is the InChIKey of trichloro(isocyanatooxy)methane?
The InChIKey is QKZGCSYCKXGVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2Cl3NO2/c3-2(4,5)8-6-1-7.
What are the key properties of trichloro(isocyanatooxy)methane?
trichloro(isocyanatooxy)methane has a molecular weight of 176.39 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trichloro(isocyanatooxy)methane is sourced from PubChem (CID 11116588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).