2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione

C18H9BrO3 — CID 57343643

IUPAC2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c1ccc1ccc(Br)cc21
InChIInChI=1S/C18H9BrO3/c19-10-6-4-9-5-7-12-15(13(9)8-10)18(22)16-11(17(12)21)2-1-3-14(16)20/h1-8,20H
InChIKeyDFMIUWWRHPYUBL-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.08
Rot. Bonds

About 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione

2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione (PubChem CID 57343643) has the molecular formula C18H9BrO3 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione
PubChem CID57343643
Molecular FormulaC18H9BrO3
Molecular Weight353.17 g/mol
Exact Mass351.97
IUPAC Name2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c1ccc1ccc(Br)cc21
InChIInChI=1S/C18H9BrO3/c19-10-6-4-9-5-7-12-15(13(9)8-10)18(22)16-11(17(12)21)2-1-3-14(16)20/h1-8,20H
InChIKeyDFMIUWWRHPYUBL-UHFFFAOYSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1-(7-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 11189978
CID 158452185
CID 158452185
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
2-[(2,4-dihydroxyphenyl)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 10316565
1-hydroxy-8-nitrosoanthracene-9,10-dione
CID 118601713
6-bromo-1-chloroanthracene-9,10-dione
CID 157462041
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
5-hydroxy-3-methyl-2H-benzo[f]isoindole-4,9-dione
CID 102195329
2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 20527645
1,8-dihydroxy-2-prop-2-enylanthracene-9,10-dione
CID 10540687
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292

Frequently Asked Questions

What is the IUPAC name of 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione?
The IUPAC name of 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione (CID 57343643) is 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione?
The canonical SMILES for 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione is O=C1c2cccc(O)c2C(=O)c2c1ccc1ccc(Br)cc21.
What is the InChIKey of 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione?
The InChIKey is DFMIUWWRHPYUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrO3/c19-10-6-4-9-5-7-12-15(13(9)8-10)18(22)16-11(17(12)21)2-1-3-14(16)20/h1-8,20H.
What are the key properties of 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione?
2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione has a molecular weight of 353.17 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-11-hydroxybenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 57343643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).