5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione

C12H7BrO4 — CID 139659365

IUPAC5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione
SMILESCC(=O)c1ccc(O)c2c1C(=O)C=C(Br)C2=O
InChIInChI=1S/C12H7BrO4/c1-5(14)6-2-3-8(15)11-10(6)9(16)4-7(13)12(11)17/h2-4,15H,1H3
InChIKeySBTCXAOUEIRGQQ-UHFFFAOYSA-N
MW295.09 g/mol
LogP2.25
Rot. Bonds1

About 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione

5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione (PubChem CID 139659365) has the molecular formula C12H7BrO4 and a molecular weight of 295.09 g/mol. Its IUPAC name is 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione
PubChem CID139659365
Molecular FormulaC12H7BrO4
Molecular Weight295.09 g/mol
Exact Mass293.95
IUPAC Name5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione
SMILESCC(=O)c1ccc(O)c2c1C(=O)C=C(Br)C2=O
InChIInChI=1S/C12H7BrO4/c1-5(14)6-2-3-8(15)11-10(6)9(16)4-7(13)12(11)17/h2-4,15H,1H3
InChIKeySBTCXAOUEIRGQQ-UHFFFAOYSA-N
XLogP2.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydroxy-9,10-dioxoanthracene-1,4-dicarboxylic acid
CID 70007618
1-(3-amino-2-bromo-4-hydroxyphenyl)ethanone
CID 171016977
CID 175981713
CID 175981713
5-chloro-8-hydroxy-2-methylnaphthalene-1,4-dione
CID 71324480
2-(diethylamino)-5,8-dihydroxynaphthalene-1,4-dione
CID 86084516
5,8-dihydroxy-2-phosphanyloxynaphthalene-1,4-dione
CID 142847479
2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
CID 631443
2-bromo-8-hydroxynaphthalene-1,4-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;5-hydroxynaphthalene-1,4-dione;N-methylmethanamine
CID 158553062
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
CID 5279640
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide
CID 44571094

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione?
The IUPAC name of 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione (CID 139659365) is 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione is CC(=O)c1ccc(O)c2c1C(=O)C=C(Br)C2=O.
What is the InChIKey of 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione?
The InChIKey is SBTCXAOUEIRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO4/c1-5(14)6-2-3-8(15)11-10(6)9(16)4-7(13)12(11)17/h2-4,15H,1H3.
What are the key properties of 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione?
5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione has a molecular weight of 295.09 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 139659365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).