4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid

C16H13BrO3 — CID 10382142

IUPAC4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
SMILESCc1cc(Br)c2c(c1)C(C(=O)O)c1ccccc1CO2
InChIInChI=1S/C16H13BrO3/c1-9-6-12-14(16(18)19)11-5-3-2-4-10(11)8-20-15(12)13(17)7-9/h2-7,14H,8H2,1H3,(H,18,19)
InChIKeyGWECDQZCGWRAHU-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.87
Rot. Bonds1

About 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid

4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid (PubChem CID 10382142) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
PubChem CID10382142
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
SMILESCc1cc(Br)c2c(c1)C(C(=O)O)c1ccccc1CO2
InChIInChI=1S/C16H13BrO3/c1-9-6-12-14(16(18)19)11-5-3-2-4-10(11)8-20-15(12)13(17)7-9/h2-7,14H,8H2,1H3,(H,18,19)
InChIKeyGWECDQZCGWRAHU-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The IUPAC name of 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid (CID 10382142) is 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid.
What is the SMILES notation for 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The canonical SMILES for 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid is Cc1cc(Br)c2c(c1)C(C(=O)O)c1ccccc1CO2.
What is the InChIKey of 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
The InChIKey is GWECDQZCGWRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-9-6-12-14(16(18)19)11-5-3-2-4-10(11)8-20-15(12)13(17)7-9/h2-7,14H,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid?
4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid has a molecular weight of 333.18 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid is sourced from PubChem (CID 10382142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).