3-bromoazulene-1,5-dione

C10H5BrO2 — CID 10900648

IUPAC3-bromoazulene-1,5-dione
SMILESO=C1C=C(Br)c2cc(=O)cccc21
InChIInChI=1S/C10H5BrO2/c11-9-5-10(13)7-3-1-2-6(12)4-8(7)9/h1-5H
InChIKeyLYIZNUKBFOYXPK-UHFFFAOYSA-N
MW237.05 g/mol
LogP1.98
Rot. Bonds

About 3-bromoazulene-1,5-dione

3-bromoazulene-1,5-dione (PubChem CID 10900648) has the molecular formula C10H5BrO2 and a molecular weight of 237.05 g/mol. Its IUPAC name is 3-bromoazulene-1,5-dione.

Molecular Properties

Compound Name3-bromoazulene-1,5-dione
PubChem CID10900648
Molecular FormulaC10H5BrO2
Molecular Weight237.05 g/mol
Exact Mass235.95
IUPAC Name3-bromoazulene-1,5-dione
SMILESO=C1C=C(Br)c2cc(=O)cccc21
InChIInChI=1S/C10H5BrO2/c11-9-5-10(13)7-3-1-2-6(12)4-8(7)9/h1-5H
InChIKeyLYIZNUKBFOYXPK-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 51.98
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
1,5-Azulenedione, 3,7-dibromo-
CID 11726819
Azulene quinone
CID 12588031
3,5-Dibromoazulene-1,7-dione
CID 10860026
1,7-Azulenedione, 3-bromo-
CID 11053666
3-Bromo-2,4-dimethylcyclohepta-2,4,6-trien-1-one
CID 134993350
3-Fluoroazulene-1,5-dione
CID 101701218
3-Fluoroazulene-1,7-dione
CID 101701222
4,6,8-Trimethylazulene-1,7-dione
CID 15109159
4,6,8-Trimethylazulene-1,5-dione
CID 15109160
(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione
CID 15482878

Frequently Asked Questions

What is the IUPAC name of 3-bromoazulene-1,5-dione?
The IUPAC name of 3-bromoazulene-1,5-dione (CID 10900648) is 3-bromoazulene-1,5-dione.
What is the SMILES notation for 3-bromoazulene-1,5-dione?
The canonical SMILES for 3-bromoazulene-1,5-dione is O=C1C=C(Br)c2cc(=O)cccc21.
What is the InChIKey of 3-bromoazulene-1,5-dione?
The InChIKey is LYIZNUKBFOYXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO2/c11-9-5-10(13)7-3-1-2-6(12)4-8(7)9/h1-5H.
What are the key properties of 3-bromoazulene-1,5-dione?
3-bromoazulene-1,5-dione has a molecular weight of 237.05 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoazulene-1,5-dione is sourced from PubChem (CID 10900648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).