3-bromo-2-methylazulene-1,7-dione

C11H7BrO2 — CID 15195190

IUPAC3-bromo-2-methylazulene-1,7-dione
SMILESCC1=C(Br)c2cccc(=O)cc2C1=O
InChIInChI=1S/C11H7BrO2/c1-6-10(12)8-4-2-3-7(13)5-9(8)11(6)14/h2-5H,1H3
InChIKeyDFXWTMYRMOEAKJ-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.37
Rot. Bonds

About 3-bromo-2-methylazulene-1,7-dione

3-bromo-2-methylazulene-1,7-dione (PubChem CID 15195190) has the molecular formula C11H7BrO2 and a molecular weight of 251.08 g/mol. Its IUPAC name is 3-bromo-2-methylazulene-1,7-dione.

Molecular Properties

Compound Name3-bromo-2-methylazulene-1,7-dione
PubChem CID15195190
Molecular FormulaC11H7BrO2
Molecular Weight251.08 g/mol
Exact Mass249.96
IUPAC Name3-bromo-2-methylazulene-1,7-dione
SMILESCC1=C(Br)c2cccc(=O)cc2C1=O
InChIInChI=1S/C11H7BrO2/c1-6-10(12)8-4-2-3-7(13)5-9(8)11(6)14/h2-5H,1H3
InChIKeyDFXWTMYRMOEAKJ-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-methylazulene-1,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylazulene-1,7-dione?
The IUPAC name of 3-bromo-2-methylazulene-1,7-dione (CID 15195190) is 3-bromo-2-methylazulene-1,7-dione.
What is the SMILES notation for 3-bromo-2-methylazulene-1,7-dione?
The canonical SMILES for 3-bromo-2-methylazulene-1,7-dione is CC1=C(Br)c2cccc(=O)cc2C1=O.
What is the InChIKey of 3-bromo-2-methylazulene-1,7-dione?
The InChIKey is DFXWTMYRMOEAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2/c1-6-10(12)8-4-2-3-7(13)5-9(8)11(6)14/h2-5H,1H3.
What are the key properties of 3-bromo-2-methylazulene-1,7-dione?
3-bromo-2-methylazulene-1,7-dione has a molecular weight of 251.08 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylazulene-1,7-dione is sourced from PubChem (CID 15195190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).