6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C19H9BrO4 — CID 87254169

IUPAC6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C(c1ccccc1)c1cc(Br)c2cccc3c2c1C(=O)OC3=O
InChIInChI=1S/C19H9BrO4/c20-14-9-13(17(21)10-5-2-1-3-6-10)16-15-11(14)7-4-8-12(15)18(22)24-19(16)23/h1-9H
InChIKeyQVFXSOLRCGHEFT-UHFFFAOYSA-N
MW381.18 g/mol
LogP4.14
Rot. Bonds2

About 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 87254169) has the molecular formula C19H9BrO4 and a molecular weight of 381.18 g/mol. Its IUPAC name is 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID87254169
Molecular FormulaC19H9BrO4
Molecular Weight381.18 g/mol
Exact Mass379.97
IUPAC Name6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C(c1ccccc1)c1cc(Br)c2cccc3c2c1C(=O)OC3=O
InChIInChI=1S/C19H9BrO4/c20-14-9-13(17(21)10-5-2-1-3-6-10)16-15-11(14)7-4-8-12(15)18(22)24-19(16)23/h1-9H
InChIKeyQVFXSOLRCGHEFT-UHFFFAOYSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 87254169) is 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C(c1ccccc1)c1cc(Br)c2cccc3c2c1C(=O)OC3=O.
What is the InChIKey of 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is QVFXSOLRCGHEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrO4/c20-14-9-13(17(21)10-5-2-1-3-6-10)16-15-11(14)7-4-8-12(15)18(22)24-19(16)23/h1-9H.
What are the key properties of 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 381.18 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 87254169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).