3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one

C12H11BrO — CID 89239604

IUPAC3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESC=C1CCCc2ccc(Br)cc2C1=O
InChIInChI=1S/C12H11BrO/c1-8-3-2-4-9-5-6-10(13)7-11(9)12(8)14/h5-7H,1-4H2
InChIKeyQUWXSXFTJKXKIN-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.52
Rot. Bonds

About 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one

3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 89239604) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID89239604
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESC=C1CCCc2ccc(Br)cc2C1=O
InChIInChI=1S/C12H11BrO/c1-8-3-2-4-9-5-6-10(13)7-11(9)12(8)14/h5-7H,1-4H2
InChIKeyQUWXSXFTJKXKIN-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid
CID 155676462
3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
CID 71060936
(2Z)-2-(7-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)acetaldehyde
CID 121003853
(7-bromo-2-oxo-3,4-dihydronaphthalen-1-ylidene)rhodium
CID 166448024
2-methylidene-7-propan-2-yl-3,4-dihydronaphthalen-1-one
CID 82277850
5-bromo-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 59272320
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 69410946
2,7-dibromo-10-methylidene-9H-phenanthrene
CID 143802793
3,6-dibromo-9H-fluorene;3,6-dibromofluoren-9-one;methane
CID 161169135
(NE,R)-N-(7-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)-2-methylpropane-2-sulfinamide
CID 89253723
N-(7-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)-2-methylpropane-2-sulfinamide
CID 67979348

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 89239604) is 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one is C=C1CCCc2ccc(Br)cc2C1=O.
What is the InChIKey of 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is QUWXSXFTJKXKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-8-3-2-4-9-5-6-10(13)7-11(9)12(8)14/h5-7H,1-4H2.
What are the key properties of 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one?
3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 251.12 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 89239604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).