ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

C11H9Cl4NO4 — CID 3524236

IUPACethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C11H9Cl4NO4/c1-2-18-9(17)16-11(10(13,14)15)19-7-4-3-6(12)5-8(7)20-11/h3-5H,2H2,1H3,(H,16,17)
InChIKeyHAURKXAZNFVGAW-UHFFFAOYSA-N
MW361.01 g/mol
LogP3.88
Rot. Bonds2

About ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 3524236) has the molecular formula C11H9Cl4NO4 and a molecular weight of 361.01 g/mol. Its IUPAC name is ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID3524236
Molecular FormulaC11H9Cl4NO4
Molecular Weight361.01 g/mol
Exact Mass358.93
IUPAC Nameethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C11H9Cl4NO4/c1-2-18-9(17)16-11(10(13,14)15)19-7-4-3-6(12)5-8(7)20-11/h3-5H,2H2,1H3,(H,16,17)
InChIKeyHAURKXAZNFVGAW-UHFFFAOYSA-N
XLogP3.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 3524236) is ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is CCOC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1.
What is the InChIKey of ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is HAURKXAZNFVGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl4NO4/c1-2-18-9(17)16-11(10(13,14)15)19-7-4-3-6(12)5-8(7)20-11/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 361.01 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 3524236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).