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

C46H40BrN3O12 — CID 158553062

IUPAC2-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
SMILESCN(C)C1=CC(=O)c2c(O)cccc2C1=O.CN(C)C1=CC(=O)c2cccc(O)c2C1=O.CNC.O=C1C=C(Br)C(=O)c2c(O)cccc21.O=C1C=CC(=O)c2c(O)cccc21
InChIInChI=1S/2C12H11NO3.C10H5BrO3.C10H6O3.C2H7N/c1-13(2)8-6-10(15)11-7(12(8)16)4-3-5-9(11)14;1-13(2)8-6-10(15)7-4-3-5-9(14)11(7)12(8)16;11-6-4-8(13)5-2-1-3-7(12)9(5)10(6)14;11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;1-3-2/h2*3-6,14H,1-2H3;1-4,12H;1-5,12H;3H,1-2H3
InChIKeyHPYOQOVGSNOHLG-UHFFFAOYSA-N
MW906.74 g/mol
LogP5.65
Rot. Bonds2

About 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

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 (PubChem CID 158553062) has the molecular formula C46H40BrN3O12 and a molecular weight of 906.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158553062
Molecular FormulaC46H40BrN3O12
Molecular Weight906.74 g/mol
Exact Mass905.18
IUPAC Name2-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
SMILESCN(C)C1=CC(=O)c2c(O)cccc2C1=O.CN(C)C1=CC(=O)c2cccc(O)c2C1=O.CNC.O=C1C=C(Br)C(=O)c2c(O)cccc21.O=C1C=CC(=O)c2c(O)cccc21
InChIInChI=1S/2C12H11NO3.C10H5BrO3.C10H6O3.C2H7N/c1-13(2)8-6-10(15)11-7(12(8)16)4-3-5-9(11)14;1-13(2)8-6-10(15)7-4-3-5-9(14)11(7)12(8)16;11-6-4-8(13)5-2-1-3-7(12)9(5)10(6)14;11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;1-3-2/h2*3-6,14H,1-2H3;1-4,12H;1-5,12H;3H,1-2H3
InChIKeyHPYOQOVGSNOHLG-UHFFFAOYSA-N
XLogP5.65
TPSA235.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.74
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-bromo-2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;1-bromopyrrolidine-2,5-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione
CID 160649715
5-hydroxynaphthalene-1,4-dione;molecular fluorine
CID 158904542
5-hydroxynaphthalene-1,4-dione;propan-2-ol
CID 174921085
8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
5-hydroxy-2-(4-hydroxyanilino)naphthalene-1,4-dione
CID 86231419
5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione
CID 139659365
4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
CID 632371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1=CC(=O)c2c(O)cccc2C1=O.CN(C)C1=CC(=O)c2cccc(O)c2C1=O.CNC.O=C1C=C(Br)C(=O)c2c(O)cccc21.O=C1C=CC(=O)c2c(O)cccc21.
What is the InChIKey of 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?
The InChIKey is HPYOQOVGSNOHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11NO3.C10H5BrO3.C10H6O3.C2H7N/c1-13(2)8-6-10(15)11-7(12(8)16)4-3-5-9(11)14;1-13(2)8-6-10(15)7-4-3-5-9(14)11(7)12(8)16;11-6-4-8(13)5-2-1-3-7(12)9(5)10(6)14;11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;1-3-2/h2*3-6,14H,1-2H3;1-4,12H;1-5,12H;3H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 906.74 g/mol, XLogP of 5.65, 2 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158553062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).