1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione

C16H11BrO3 — CID 5182448

IUPAC1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione
SMILESCc1c(C)c(Br)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11BrO3/c1-7-8(2)14(18)12-11(13(7)17)15(19)9-5-3-4-6-10(9)16(12)20/h3-6,18H,1-2H3
InChIKeyHOCSLNDHBCLCQH-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.55
Rot. Bonds

About 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione

1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione (PubChem CID 5182448) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione.

Molecular Properties

Compound Name1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione
PubChem CID5182448
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione
SMILESCc1c(C)c(Br)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11BrO3/c1-7-8(2)14(18)12-11(13(7)17)15(19)9-5-3-4-6-10(9)16(12)20/h3-6,18H,1-2H3
InChIKeyHOCSLNDHBCLCQH-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.55
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

1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
CID 158452185
CID 158452185
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
CID 70940434
8,9-dichloro-6,11-dihydroxytetracene-5,12-dione
CID 19090660
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
CID 70367157
5,12-dihydroxy-4-methylnaphtho[2,3-g]quinoline-6,11-dione
CID 135703653
1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
CID 3919311
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione
CID 162488178

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione?
The IUPAC name of 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione (CID 5182448) is 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione.
What is the SMILES notation for 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione?
The canonical SMILES for 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione is Cc1c(C)c(Br)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione?
The InChIKey is HOCSLNDHBCLCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c1-7-8(2)14(18)12-11(13(7)17)15(19)9-5-3-4-6-10(9)16(12)20/h3-6,18H,1-2H3.
What are the key properties of 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione?
1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione has a molecular weight of 331.17 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione is sourced from PubChem (CID 5182448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).