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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10051326
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362319
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
2-methyl-N-phenyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10336688
4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
CID 139748942
(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 176973230
N-(2,6-dichlorophenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10023756
2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid
CID 22902469
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
8-bromo-4-(8-bromo-6-methyl-3,4-dihydro-2H-chromen-4-yl)-6-methyl-3,4-dihydro-2H-chromene
CID 142711841
N-[(11S)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetamide
CID 125463978

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).