7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid

C12H13BrO4 — CID 117484663

IUPAC7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid
SMILESCC1(C)COc2cc(Br)c(C(=O)O)cc2OC1
InChIInChI=1S/C12H13BrO4/c1-12(2)5-16-9-3-7(11(14)15)8(13)4-10(9)17-6-12/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyMADJCITUTJTTBJ-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.94
Rot. Bonds1

About 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid

7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid (PubChem CID 117484663) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid
PubChem CID117484663
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid
SMILESCC1(C)COc2cc(Br)c(C(=O)O)cc2OC1
InChIInChI=1S/C12H13BrO4/c1-12(2)5-16-9-3-7(11(14)15)8(13)4-10(9)17-6-12/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyMADJCITUTJTTBJ-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid with MolForge

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Related Compounds

7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
CID 117481519
3-(7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanal
CID 117498435
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid
CID 154339711
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
CID 84715509
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid?
The IUPAC name of 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid (CID 117484663) is 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid is CC1(C)COc2cc(Br)c(C(=O)O)cc2OC1.
What is the InChIKey of 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid?
The InChIKey is MADJCITUTJTTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-12(2)5-16-9-3-7(11(14)15)8(13)4-10(9)17-6-12/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid?
7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid has a molecular weight of 301.14 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 117484663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).