8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

C12H4Br2O3 — CID 4168208

IUPAC8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Br)c3c(Br)ccc1c23
InChIInChI=1S/C12H4Br2O3/c13-7-3-1-5-9-6(12(16)17-11(5)15)2-4-8(14)10(7)9/h1-4H
InChIKeyHJUUAJMSVJJHQP-UHFFFAOYSA-N
MW355.97 g/mol
LogP3.68
Rot. Bonds

About 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (PubChem CID 4168208) has the molecular formula C12H4Br2O3 and a molecular weight of 355.97 g/mol. Its IUPAC name is 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.

Molecular Properties

Compound Name8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
PubChem CID4168208
Molecular FormulaC12H4Br2O3
Molecular Weight355.97 g/mol
Exact Mass353.85
IUPAC Name8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Br)c3c(Br)ccc1c23
InChIInChI=1S/C12H4Br2O3/c13-7-3-1-5-9-6(12(16)17-11(5)15)2-4-8(14)10(7)9/h1-4H
InChIKeyHJUUAJMSVJJHQP-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.97
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione 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

Naphthalic anhydride
CID 6693
8-Bromo-1-naphthoic acid
CID 72873
4-Bromo-1-naphthoic acid
CID 282591
1H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 6-bromo-
CID 66493
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
5-Bromonaphthalene-1-carboxylic acid
CID 697605
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134
12-Bromo-3-oxatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
CID 3663371
5-Bromobenzo[de]isochromene-1,3-dione
CID 3907491
1,7-Dibromo-3,4,9,10-perylenetetracarboxylic dianhydride
CID 11103604
2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic Dianhydride
CID 11974609
7-bromo-3,4-dihydro-1H-2-benzopyran-1-one
CID 66554385

Frequently Asked Questions

What is the IUPAC name of 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The IUPAC name of 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CID 4168208) is 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.
What is the SMILES notation for 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The canonical SMILES for 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is O=C1OC(=O)c2ccc(Br)c3c(Br)ccc1c23.
What is the InChIKey of 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The InChIKey is HJUUAJMSVJJHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2O3/c13-7-3-1-5-9-6(12(16)17-11(5)15)2-4-8(14)10(7)9/h1-4H.
What are the key properties of 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a molecular weight of 355.97 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dibromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is sourced from PubChem (CID 4168208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).