ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate

C4H7Cl3NO3P — CID 71382883

IUPACethyl N-[chloro(dichlorophosphoryl)methyl]carbamate
SMILESCCOC(=O)NC(Cl)P(=O)(Cl)Cl
InChIInChI=1S/C4H7Cl3NO3P/c1-2-11-4(9)8-3(5)12(6,7)10/h3H,2H2,1H3,(H,8,9)
InChIKeyNQEQJOBDSDYGBD-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.93
Rot. Bonds3

About ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate

ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate (PubChem CID 71382883) has the molecular formula C4H7Cl3NO3P and a molecular weight of 254.44 g/mol. Its IUPAC name is ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[chloro(dichlorophosphoryl)methyl]carbamate
PubChem CID71382883
Molecular FormulaC4H7Cl3NO3P
Molecular Weight254.44 g/mol
Exact Mass252.92
IUPAC Nameethyl N-[chloro(dichlorophosphoryl)methyl]carbamate
SMILESCCOC(=O)NC(Cl)P(=O)(Cl)Cl
InChIInChI=1S/C4H7Cl3NO3P/c1-2-11-4(9)8-3(5)12(6,7)10/h3H,2H2,1H3,(H,8,9)
InChIKeyNQEQJOBDSDYGBD-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate?
The IUPAC name of ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate (CID 71382883) is ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate.
What is the SMILES notation for ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate?
The canonical SMILES for ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate is CCOC(=O)NC(Cl)P(=O)(Cl)Cl.
What is the InChIKey of ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate?
The InChIKey is NQEQJOBDSDYGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3NO3P/c1-2-11-4(9)8-3(5)12(6,7)10/h3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate?
ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate has a molecular weight of 254.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[chloro(dichlorophosphoryl)methyl]carbamate is sourced from PubChem (CID 71382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).