(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate

C16H13BrO4 — CID 7868386

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1ccccc1
InChIInChI=1S/C16H13BrO4/c17-13-9-15-14(19-6-7-20-15)8-12(13)10-21-16(18)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyPGONRHKBMJEDJO-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.58
Rot. Bonds3

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate (PubChem CID 7868386) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
PubChem CID7868386
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
SMILESO=C(OCc1cc2c(cc1Br)OCCO2)c1ccccc1
InChIInChI=1S/C16H13BrO4/c17-13-9-15-14(19-6-7-20-15)8-12(13)10-21-16(18)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChIKeyPGONRHKBMJEDJO-UHFFFAOYSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
CID 7533522
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449313
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
(2-amino-3,5-dibromophenyl)methyl benzoate
CID 154191248
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate (CID 7868386) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate is O=C(OCc1cc2c(cc1Br)OCCO2)c1ccccc1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate?
The InChIKey is PGONRHKBMJEDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-13-9-15-14(19-6-7-20-15)8-12(13)10-21-16(18)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate has a molecular weight of 349.18 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate is sourced from PubChem (CID 7868386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).