3-bromo-8-methylazulene-1,7-dione

C11H7BrO2 — CID 15482880

IUPAC3-bromo-8-methylazulene-1,7-dione
SMILESCc1c2c(cccc1=O)C(Br)=CC2=O
InChIInChI=1S/C11H7BrO2/c1-6-9(13)4-2-3-7-8(12)5-10(14)11(6)7/h2-5H,1H3
InChIKeySSNNHXGKAZDDKT-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.29
Rot. Bonds

About 3-bromo-8-methylazulene-1,7-dione

3-bromo-8-methylazulene-1,7-dione (PubChem CID 15482880) has the molecular formula C11H7BrO2 and a molecular weight of 251.08 g/mol. Its IUPAC name is 3-bromo-8-methylazulene-1,7-dione.

Molecular Properties

Compound Name3-bromo-8-methylazulene-1,7-dione
PubChem CID15482880
Molecular FormulaC11H7BrO2
Molecular Weight251.08 g/mol
Exact Mass249.96
IUPAC Name3-bromo-8-methylazulene-1,7-dione
SMILESCc1c2c(cccc1=O)C(Br)=CC2=O
InChIInChI=1S/C11H7BrO2/c1-6-9(13)4-2-3-7-8(12)5-10(14)11(6)7/h2-5H,1H3
InChIKeySSNNHXGKAZDDKT-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Azulene-1,7-dione
CID 13303239
Azulene-1,5-dione
CID 2751909
3-Bromoazulene-1,5-dione
CID 10900648
1,5-Azulenedione, 3,7-dibromo-
CID 11726819
3,5-Dibromoazulene-1,7-dione
CID 10860026
1,7-Azulenedione, 3-bromo-
CID 11053666
3-Bromo-5,6-dimethyl-1,2-benzoquinone
CID 12687331
Bromtoluchinon
CID 129648575
3-Bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one
CID 134993350
(6E,8E)-2-bromodeca-1,6,8-trien-5-one
CID 164673222
4,6,8-Trimethylazulene-1,7-dione
CID 15109159
4,6,8-Trimethylazulene-1,5-dione
CID 15109160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methylazulene-1,7-dione?
The IUPAC name of 3-bromo-8-methylazulene-1,7-dione (CID 15482880) is 3-bromo-8-methylazulene-1,7-dione.
What is the SMILES notation for 3-bromo-8-methylazulene-1,7-dione?
The canonical SMILES for 3-bromo-8-methylazulene-1,7-dione is Cc1c2c(cccc1=O)C(Br)=CC2=O.
What is the InChIKey of 3-bromo-8-methylazulene-1,7-dione?
The InChIKey is SSNNHXGKAZDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2/c1-6-9(13)4-2-3-7-8(12)5-10(14)11(6)7/h2-5H,1H3.
What are the key properties of 3-bromo-8-methylazulene-1,7-dione?
3-bromo-8-methylazulene-1,7-dione has a molecular weight of 251.08 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methylazulene-1,7-dione is sourced from PubChem (CID 15482880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).