2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide

C17H13BrClNO4 — CID 4010326

IUPAC2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
SMILESO=C(CBr)Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2
InChIInChI=1S/C17H13BrClNO4/c18-9-16(21)20-13-8-15-14(23-5-6-24-15)7-11(13)17(22)10-3-1-2-4-12(10)19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyPTPLTZKWMRKSHC-UHFFFAOYSA-N
MW410.65 g/mol
LogP3.68
Rot. Bonds4

About 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide

2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide (PubChem CID 4010326) has the molecular formula C17H13BrClNO4 and a molecular weight of 410.65 g/mol. Its IUPAC name is 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
PubChem CID4010326
Molecular FormulaC17H13BrClNO4
Molecular Weight410.65 g/mol
Exact Mass408.97
IUPAC Name2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
SMILESO=C(CBr)Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2
InChIInChI=1S/C17H13BrClNO4/c18-9-16(21)20-13-8-15-14(23-5-6-24-15)7-11(13)17(22)10-3-1-2-4-12(10)19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyPTPLTZKWMRKSHC-UHFFFAOYSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-phenoxyacetamide
CID 5303197
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,2-dimethylpropanamide
CID 5298871
(2-chlorophenyl)-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methanone
CID 168595543
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 5303872
N-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-phenylacetamide
CID 25249348
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
CID 3286357
2-bromo-N-[3-(2-fluorobenzoyl)naphthalen-2-yl]acetamide
CID 10068697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096141
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
CID 7333467
6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
CID 8005660

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide?
The IUPAC name of 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide (CID 4010326) is 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide?
The canonical SMILES for 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide is O=C(CBr)Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2.
What is the InChIKey of 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide?
The InChIKey is PTPLTZKWMRKSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO4/c18-9-16(21)20-13-8-15-14(23-5-6-24-15)7-11(13)17(22)10-3-1-2-4-12(10)19/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide?
2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide has a molecular weight of 410.65 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide is sourced from PubChem (CID 4010326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).