6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione

C34H25Br3N2O9 — CID 160812006

IUPAC6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione
SMILESCN(C)C1=CC(=O)c2c(ccc(Br)c2O)C1=O.CN(C)C1=CC(=O)c2ccc(Br)c(O)c2C1=O.O=C1C=CC(=O)c2c1ccc(Br)c2O
InChIInChI=1S/2C12H10BrNO3.C10H5BrO3/c1-14(2)8-5-9(15)10-6(11(8)16)3-4-7(13)12(10)17;1-14(2)8-5-9(15)6-3-4-7(13)11(16)10(6)12(8)17;11-6-2-1-5-7(12)3-4-8(13)9(5)10(6)14/h3-5,17H,1-2H3;3-5,16H,1-2H3;1-4,14H
InChIKeySEKKXJZNYLVJJG-UHFFFAOYSA-N
MW845.29 g/mol
LogP6.05
Rot. Bonds2

About 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione

6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione (PubChem CID 160812006) has the molecular formula C34H25Br3N2O9 and a molecular weight of 845.29 g/mol. Its IUPAC name is 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione
PubChem CID160812006
Molecular FormulaC34H25Br3N2O9
Molecular Weight845.29 g/mol
Exact Mass841.91
IUPAC Name6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione
SMILESCN(C)C1=CC(=O)c2c(ccc(Br)c2O)C1=O.CN(C)C1=CC(=O)c2ccc(Br)c(O)c2C1=O.O=C1C=CC(=O)c2c1ccc(Br)c2O
InChIInChI=1S/2C12H10BrNO3.C10H5BrO3/c1-14(2)8-5-9(15)10-6(11(8)16)3-4-7(13)12(10)17;1-14(2)8-5-9(15)6-3-4-7(13)11(16)10(6)12(8)17;11-6-2-1-5-7(12)3-4-8(13)9(5)10(6)14/h3-5,17H,1-2H3;3-5,16H,1-2H3;1-4,14H
InChIKeySEKKXJZNYLVJJG-UHFFFAOYSA-N
XLogP6.05
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.29
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione
CID 160649715
2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
CID 631443
1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102067248
2-(diethylamino)-5,8-dihydroxynaphthalene-1,4-dione
CID 86084516
5-hydroxynaphthalene-1,4-dione;propan-2-ol
CID 174921085
5-hydroxynaphthalene-1,4-dione;molecular fluorine
CID 158904542
2-[(dimethylamino)methyl]-1,8-dihydroxyanthracene-9,10-dione
CID 20527645
1,5-dibromo-4-(dimethylamino)anthracene-9,10-dione
CID 70563068
5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
CID 157288178
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
CID 101087040
2,6-dibromo-1,3,5,7-tetrahydroxyanthracene-9,10-dione
CID 22643757

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione?
The IUPAC name of 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione (CID 160812006) is 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione is CN(C)C1=CC(=O)c2c(ccc(Br)c2O)C1=O.CN(C)C1=CC(=O)c2ccc(Br)c(O)c2C1=O.O=C1C=CC(=O)c2c1ccc(Br)c2O.
What is the InChIKey of 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione?
The InChIKey is SEKKXJZNYLVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10BrNO3.C10H5BrO3/c1-14(2)8-5-9(15)10-6(11(8)16)3-4-7(13)12(10)17;1-14(2)8-5-9(15)6-3-4-7(13)11(16)10(6)12(8)17;11-6-2-1-5-7(12)3-4-8(13)9(5)10(6)14/h3-5,17H,1-2H3;3-5,16H,1-2H3;1-4,14H.
What are the key properties of 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione?
6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione has a molecular weight of 845.29 g/mol, XLogP of 6.05, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;7-bromo-2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;6-bromo-5-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 160812006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).