6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione

C17H12Br2O5 — CID 14563117

IUPAC6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C(Br)Br)cc(OC)c1C2=O
InChIInChI=1S/C17H12Br2O5/c1-23-8-5-10-13(11(20)6-8)16(22)14-9(15(10)21)3-7(17(18)19)4-12(14)24-2/h3-6,17,20H,1-2H3
InChIKeyHQJRADRJHHXNRX-UHFFFAOYSA-N
MW456.09 g/mol
LogP3.97
Rot. Bonds3

About 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione

6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione (PubChem CID 14563117) has the molecular formula C17H12Br2O5 and a molecular weight of 456.09 g/mol. Its IUPAC name is 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
PubChem CID14563117
Molecular FormulaC17H12Br2O5
Molecular Weight456.09 g/mol
Exact Mass453.91
IUPAC Name6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C(Br)Br)cc(OC)c1C2=O
InChIInChI=1S/C17H12Br2O5/c1-23-8-5-10-13(11(20)6-8)16(22)14-9(15(10)21)3-7(17(18)19)4-12(14)24-2/h3-6,17,20H,1-2H3
InChIKeyHQJRADRJHHXNRX-UHFFFAOYSA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.09
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
CID 91370170
1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
CID 71506089
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
CID 71504093
2,8-dihydroxy-1-(7-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-6-methoxy-3-methylanthracene-9,10-dione
CID 71481936
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145

Frequently Asked Questions

What is the IUPAC name of 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione?
The IUPAC name of 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione (CID 14563117) is 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(C(Br)Br)cc(OC)c1C2=O.
What is the InChIKey of 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione?
The InChIKey is HQJRADRJHHXNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O5/c1-23-8-5-10-13(11(20)6-8)16(22)14-9(15(10)21)3-7(17(18)19)4-12(14)24-2/h3-6,17,20H,1-2H3.
What are the key properties of 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione?
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione has a molecular weight of 456.09 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 14563117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).