3-bromoazulene-1,7-dione

C10H5BrO2 — CID 11053666

IUPAC3-bromoazulene-1,7-dione
SMILESO=C1C=C(Br)c2cccc(=O)cc21
InChIInChI=1S/C10H5BrO2/c11-9-5-10(13)8-4-6(12)2-1-3-7(8)9/h1-5H
InChIKeyHWECYMBZNHKENM-UHFFFAOYSA-N
MW237.05 g/mol
LogP1.98
Rot. Bonds

About 3-bromoazulene-1,7-dione

3-bromoazulene-1,7-dione (PubChem CID 11053666) has the molecular formula C10H5BrO2 and a molecular weight of 237.05 g/mol. Its IUPAC name is 3-bromoazulene-1,7-dione.

Molecular Properties

Compound Name3-bromoazulene-1,7-dione
PubChem CID11053666
Molecular FormulaC10H5BrO2
Molecular Weight237.05 g/mol
Exact Mass235.95
IUPAC Name3-bromoazulene-1,7-dione
SMILESO=C1C=C(Br)c2cccc(=O)cc21
InChIInChI=1S/C10H5BrO2/c11-9-5-10(13)8-4-6(12)2-1-3-7(8)9/h1-5H
InChIKeyHWECYMBZNHKENM-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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Frequently Asked Questions

What is the IUPAC name of 3-bromoazulene-1,7-dione?
The IUPAC name of 3-bromoazulene-1,7-dione (CID 11053666) is 3-bromoazulene-1,7-dione.
What is the SMILES notation for 3-bromoazulene-1,7-dione?
The canonical SMILES for 3-bromoazulene-1,7-dione is O=C1C=C(Br)c2cccc(=O)cc21.
What is the InChIKey of 3-bromoazulene-1,7-dione?
The InChIKey is HWECYMBZNHKENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO2/c11-9-5-10(13)8-4-6(12)2-1-3-7(8)9/h1-5H.
What are the key properties of 3-bromoazulene-1,7-dione?
3-bromoazulene-1,7-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-1,7-dione is sourced from PubChem (CID 11053666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).