7-bromo-5,9-dihydrobenzo[7]annulen-6-one

C11H9BrO — CID 14958668

IUPAC7-bromo-5,9-dihydrobenzo[7]annulen-6-one
SMILESO=C1Cc2ccccc2CC=C1Br
InChIInChI=1S/C11H9BrO/c12-10-6-5-8-3-1-2-4-9(8)7-11(10)13/h1-4,6H,5,7H2
InChIKeyUSLHFWXZQKRQJA-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.63
Rot. Bonds

About 7-bromo-5,9-dihydrobenzo[7]annulen-6-one

7-bromo-5,9-dihydrobenzo[7]annulen-6-one (PubChem CID 14958668) has the molecular formula C11H9BrO and a molecular weight of 237.10 g/mol. Its IUPAC name is 7-bromo-5,9-dihydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name7-bromo-5,9-dihydrobenzo[7]annulen-6-one
PubChem CID14958668
Molecular FormulaC11H9BrO
Molecular Weight237.10 g/mol
Exact Mass235.98
IUPAC Name7-bromo-5,9-dihydrobenzo[7]annulen-6-one
SMILESO=C1Cc2ccccc2CC=C1Br
InChIInChI=1S/C11H9BrO/c12-10-6-5-8-3-1-2-4-9(8)7-11(10)13/h1-4,6H,5,7H2
InChIKeyUSLHFWXZQKRQJA-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-bromocyclobut-2-en-1-one
CID 71545776
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
bicyclo[4.1.0]hepta-1,3,5-triene;methane
CID 157397080
14-bromotricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-2,11-dione
CID 145241657
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
3-imino-1H-inden-2-one
CID 142098046
ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
CID 91439303
(1S)-1-(1,4-dihydronaphthalen-2-yl)ethanamine
CID 89006623
4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione
CID 54776316
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
CID 158727662
ethane;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 91435716

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,9-dihydrobenzo[7]annulen-6-one?
The IUPAC name of 7-bromo-5,9-dihydrobenzo[7]annulen-6-one (CID 14958668) is 7-bromo-5,9-dihydrobenzo[7]annulen-6-one.
What is the SMILES notation for 7-bromo-5,9-dihydrobenzo[7]annulen-6-one?
The canonical SMILES for 7-bromo-5,9-dihydrobenzo[7]annulen-6-one is O=C1Cc2ccccc2CC=C1Br.
What is the InChIKey of 7-bromo-5,9-dihydrobenzo[7]annulen-6-one?
The InChIKey is USLHFWXZQKRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO/c12-10-6-5-8-3-1-2-4-9(8)7-11(10)13/h1-4,6H,5,7H2.
What are the key properties of 7-bromo-5,9-dihydrobenzo[7]annulen-6-one?
7-bromo-5,9-dihydrobenzo[7]annulen-6-one has a molecular weight of 237.10 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5,9-dihydrobenzo[7]annulen-6-one is sourced from PubChem (CID 14958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).