2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide

C10H8Cl3NO3 — CID 141120552

IUPAC2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide
SMILESCC1Oc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2O1
InChIInChI=1S/C10H8Cl3NO3/c1-5-16-7-3-2-6(4-8(7)17-5)14-9(15)10(11,12)13/h2-5H,1H3,(H,14,15)
InChIKeyMTBUFQRERODXKQ-UHFFFAOYSA-N
MW296.54 g/mol
LogP3.11
Rot. Bonds1

About 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide

2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide (PubChem CID 141120552) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide
PubChem CID141120552
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC Name2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide
SMILESCC1Oc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2O1
InChIInChI=1S/C10H8Cl3NO3/c1-5-16-7-3-2-6(4-8(7)17-5)14-9(15)10(11,12)13/h2-5H,1H3,(H,14,15)
InChIKeyMTBUFQRERODXKQ-UHFFFAOYSA-N
XLogP3.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 53.11
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 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide (CID 141120552) is 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide is CC1Oc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2O1.
What is the InChIKey of 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is MTBUFQRERODXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c1-5-16-7-3-2-6(4-8(7)17-5)14-9(15)10(11,12)13/h2-5H,1H3,(H,14,15).
What are the key properties of 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide?
2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 296.54 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 141120552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).