1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate

C4HCl4NO3 — CID 57189263

IUPAC1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
SMILESO=C=NC(=O)OC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl4NO3/c5-2(4(6,7)8)12-3(11)9-1-10/h2H
InChIKeyPBMTVAZIHGNFFA-UHFFFAOYSA-N
MW252.87 g/mol
LogP2.39
Rot. Bonds1

About 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate

1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate (PubChem CID 57189263) has the molecular formula C4HCl4NO3 and a molecular weight of 252.87 g/mol. Its IUPAC name is 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate.

Molecular Properties

Compound Name1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
PubChem CID57189263
Molecular FormulaC4HCl4NO3
Molecular Weight252.87 g/mol
Exact Mass250.87
IUPAC Name1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
SMILESO=C=NC(=O)OC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl4NO3/c5-2(4(6,7)8)12-3(11)9-1-10/h2H
InChIKeyPBMTVAZIHGNFFA-UHFFFAOYSA-N
XLogP2.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.87
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate?
The IUPAC name of 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate (CID 57189263) is 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate.
What is the SMILES notation for 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate?
The canonical SMILES for 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate is O=C=NC(=O)OC(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate?
The InChIKey is PBMTVAZIHGNFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl4NO3/c5-2(4(6,7)8)12-3(11)9-1-10/h2H.
What are the key properties of 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate?
1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate has a molecular weight of 252.87 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate is sourced from PubChem (CID 57189263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).