4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione

C11H7BrO3 — CID 54776316

IUPAC4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione
SMILESO=C1Cc2cccc(Br)c2CC(=O)C1=O
InChIInChI=1S/C11H7BrO3/c12-8-3-1-2-6-4-9(13)11(15)10(14)5-7(6)8/h1-3H,4-5H2
InChIKeyACTBVYAKFHOSMM-UHFFFAOYSA-N
MW267.08 g/mol
LogP1.25
Rot. Bonds

About 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione

4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione (PubChem CID 54776316) has the molecular formula C11H7BrO3 and a molecular weight of 267.08 g/mol. Its IUPAC name is 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione.

Molecular Properties

Compound Name4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione
PubChem CID54776316
Molecular FormulaC11H7BrO3
Molecular Weight267.08 g/mol
Exact Mass265.96
IUPAC Name4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione
SMILESO=C1Cc2cccc(Br)c2CC(=O)C1=O
InChIInChI=1S/C11H7BrO3/c12-8-3-1-2-6-4-9(13)11(15)10(14)5-7(6)8/h1-3H,4-5H2
InChIKeyACTBVYAKFHOSMM-UHFFFAOYSA-N
XLogP1.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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8-bromo-3,4-dihydro-1H-naphthalen-2-one;2-(2-bromophenyl)acetyl chloride
CID 159949584
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
1-bromo-9H-xanthene;9H-xanthene
CID 174712211
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CID 561993
1-bromo-9,10-dihydrophenanthrene
CID 147917753
7-bromo-5,9-dihydrobenzo[7]annulen-6-one
CID 14958668

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione?
The IUPAC name of 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione (CID 54776316) is 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione.
What is the SMILES notation for 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione?
The canonical SMILES for 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione is O=C1Cc2cccc(Br)c2CC(=O)C1=O.
What is the InChIKey of 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione?
The InChIKey is ACTBVYAKFHOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO3/c12-8-3-1-2-6-4-9(13)11(15)10(14)5-7(6)8/h1-3H,4-5H2.
What are the key properties of 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione?
4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione has a molecular weight of 267.08 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione is sourced from PubChem (CID 54776316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).