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

C10H7Cl4NO3 — CID 4281440

IUPACN-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
SMILESCC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C10H7Cl4NO3/c1-5(16)15-10(9(12,13)14)17-7-3-2-6(11)4-8(7)18-10/h2-4H,1H3,(H,15,16)
InChIKeyJIZUCKATHSTYQS-UHFFFAOYSA-N
MW330.98 g/mol
LogP3.27
Rot. Bonds1

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

N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide (PubChem CID 4281440) has the molecular formula C10H7Cl4NO3 and a molecular weight of 330.98 g/mol. Its IUPAC name is N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
PubChem CID4281440
Molecular FormulaC10H7Cl4NO3
Molecular Weight330.98 g/mol
Exact Mass328.92
IUPAC NameN-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
SMILESCC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C10H7Cl4NO3/c1-5(16)15-10(9(12,13)14)17-7-3-2-6(11)4-8(7)18-10/h2-4H,1H3,(H,15,16)
InChIKeyJIZUCKATHSTYQS-UHFFFAOYSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.98
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide (CID 4281440) is N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide is CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1.
What is the InChIKey of N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The InChIKey is JIZUCKATHSTYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl4NO3/c1-5(16)15-10(9(12,13)14)17-7-3-2-6(11)4-8(7)18-10/h2-4H,1H3,(H,15,16).
What are the key properties of N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide has a molecular weight of 330.98 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide is sourced from PubChem (CID 4281440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).