6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione

C16H11BrO4 — CID 135401072

IUPAC6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione
SMILESO=C1c2ccccc2-c2c1cc(=O)cc(OCCBr)c2O
InChIInChI=1S/C16H11BrO4/c17-5-6-21-13-8-9(18)7-12-14(16(13)20)10-3-1-2-4-11(10)15(12)19/h1-4,7-8,20H,5-6H2
InChIKeyKIBXDJMKBJJNKJ-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.74
Rot. Bonds3

About 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione

6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione (PubChem CID 135401072) has the molecular formula C16H11BrO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione.

Molecular Properties

Compound Name6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione
PubChem CID135401072
Molecular FormulaC16H11BrO4
Molecular Weight347.16 g/mol
Exact Mass345.98
IUPAC Name6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione
SMILESO=C1c2ccccc2-c2c1cc(=O)cc(OCCBr)c2O
InChIInChI=1S/C16H11BrO4/c17-5-6-21-13-8-9(18)7-12-14(16(13)20)10-3-1-2-4-11(10)15(12)19/h1-4,7-8,20H,5-6H2
InChIKeyKIBXDJMKBJJNKJ-UHFFFAOYSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-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 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione?
The IUPAC name of 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione (CID 135401072) is 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione.
What is the SMILES notation for 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione?
The canonical SMILES for 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione is O=C1c2ccccc2-c2c1cc(=O)cc(OCCBr)c2O.
What is the InChIKey of 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione?
The InChIKey is KIBXDJMKBJJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO4/c17-5-6-21-13-8-9(18)7-12-14(16(13)20)10-3-1-2-4-11(10)15(12)19/h1-4,7-8,20H,5-6H2.
What are the key properties of 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione?
6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione has a molecular weight of 347.16 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione is sourced from PubChem (CID 135401072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).