3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione

C28H25Br2N3O8 — CID 160649715

IUPAC3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione
SMILESCN(C)C1=C(Br)C(=O)c2c(O)cccc2C1=O.CN(C)C1=CC(=O)c2c(O)cccc2C1=O.O=C1CCC(=O)N1Br
InChIInChI=1S/C12H10BrNO3.C12H11NO3.C4H4BrNO2/c1-14(2)10-9(13)12(17)8-6(11(10)16)4-3-5-7(8)15;1-13(2)8-6-10(15)11-7(12(8)16)4-3-5-9(11)14;5-6-3(7)1-2-4(6)8/h3-5,15H,1-2H3;3-6,14H,1-2H3;1-2H2
InChIKeyRKGJVPOUXXPUPF-UHFFFAOYSA-N
MW691.33 g/mol
LogP3.60
Rot. Bonds2

About 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione

3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione (PubChem CID 160649715) has the molecular formula C28H25Br2N3O8 and a molecular weight of 691.33 g/mol. Its IUPAC name is 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione
PubChem CID160649715
Molecular FormulaC28H25Br2N3O8
Molecular Weight691.33 g/mol
Exact Mass689.00
IUPAC Name3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione
SMILESCN(C)C1=C(Br)C(=O)c2c(O)cccc2C1=O.CN(C)C1=CC(=O)c2c(O)cccc2C1=O.O=C1CCC(=O)N1Br
InChIInChI=1S/C12H10BrNO3.C12H11NO3.C4H4BrNO2/c1-14(2)10-9(13)12(17)8-6(11(10)16)4-3-5-7(8)15;1-13(2)8-6-10(15)11-7(12(8)16)4-3-5-9(11)14;5-6-3(7)1-2-4(6)8/h3-5,15H,1-2H3;3-6,14H,1-2H3;1-2H2
InChIKeyRKGJVPOUXXPUPF-UHFFFAOYSA-N
XLogP3.60
TPSA152.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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
2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione
CID 10425468
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
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
CID 14786570
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
4,5-dihydroxy-1,2-dihydroanthracene-9,10-dione
CID 20527652
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
CID 158452185
CID 158452185
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
5-hydroxy-2-(4-hydroxyanilino)naphthalene-1,4-dione
CID 86231419
5-hydroxy-2-propoxynaphthalene-1,4-dione
CID 162848095

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione?
The IUPAC name of 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione (CID 160649715) is 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione is CN(C)C1=C(Br)C(=O)c2c(O)cccc2C1=O.CN(C)C1=CC(=O)c2c(O)cccc2C1=O.O=C1CCC(=O)N1Br.
What is the InChIKey of 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione?
The InChIKey is RKGJVPOUXXPUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3.C12H11NO3.C4H4BrNO2/c1-14(2)10-9(13)12(17)8-6(11(10)16)4-3-5-7(8)15;1-13(2)8-6-10(15)11-7(12(8)16)4-3-5-9(11)14;5-6-3(7)1-2-4(6)8/h3-5,15H,1-2H3;3-6,14H,1-2H3;1-2H2.
What are the key properties of 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione?
3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione has a molecular weight of 691.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 160649715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).