8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one

C10H9BrO3 — CID 14119827

IUPAC8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCOc1ccc(OC)c2c1C(=O)C2Br
InChIInChI=1S/C10H9BrO3/c1-13-5-3-4-6(14-2)8-7(5)9(11)10(8)12/h3-4,9H,1-2H3
InChIKeyYUFIYTCDYLALNS-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.34
Rot. Bonds2

About 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one

8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one (PubChem CID 14119827) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one.

Molecular Properties

Compound Name8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
PubChem CID14119827
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCOc1ccc(OC)c2c1C(=O)C2Br
InChIInChI=1S/C10H9BrO3/c1-13-5-3-4-6(14-2)8-7(5)9(11)10(8)12/h3-4,9H,1-2H3
InChIKeyYUFIYTCDYLALNS-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one 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

methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 21191708
4,9-dimethoxy-3-methyl-2,3-dihydrophenalen-1-one
CID 12943493
2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
CID 628531
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
CID 101087040
8-chloro-5-methoxy-4-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 104546581
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 82024134
bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 139040001
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 98162316
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635
3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 20679326

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
The IUPAC name of 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one (CID 14119827) is 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one.
What is the SMILES notation for 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
The canonical SMILES for 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one is COc1ccc(OC)c2c1C(=O)C2Br.
What is the InChIKey of 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
The InChIKey is YUFIYTCDYLALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-5-3-4-6(14-2)8-7(5)9(11)10(8)12/h3-4,9H,1-2H3.
What are the key properties of 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one?
8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one has a molecular weight of 257.08 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one is sourced from PubChem (CID 14119827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).