3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione

C21H11BrO6 — CID 135411073

IUPAC3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
SMILESCOc1ccc2c(c1)C(=O)C(Br)=C(C1=C(O)c3ccccc3C(=O)C1=O)C2=O
InChIInChI=1S/C21H11BrO6/c1-28-9-6-7-12-13(8-9)19(25)16(22)14(17(12)23)15-18(24)10-4-2-3-5-11(10)20(26)21(15)27/h2-8,24H,1H3
InChIKeySQZMUMNUYLRZAR-UHFFFAOYSA-N
MW439.22 g/mol
LogP3.46
Rot. Bonds2

About 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione

3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione (PubChem CID 135411073) has the molecular formula C21H11BrO6 and a molecular weight of 439.22 g/mol. Its IUPAC name is 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
PubChem CID135411073
Molecular FormulaC21H11BrO6
Molecular Weight439.22 g/mol
Exact Mass437.97
IUPAC Name3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
SMILESCOc1ccc2c(c1)C(=O)C(Br)=C(C1=C(O)c3ccccc3C(=O)C1=O)C2=O
InChIInChI=1S/C21H11BrO6/c1-28-9-6-7-12-13(8-9)19(25)16(22)14(17(12)23)15-18(24)10-4-2-3-5-11(10)20(26)21(15)27/h2-8,24H,1H3
InChIKeySQZMUMNUYLRZAR-UHFFFAOYSA-N
XLogP3.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-6-methoxyinden-1-one
CID 170703221
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
5-methoxy-2-[4-[4-(5-methoxy-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734451
3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one
CID 135708267
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
(2Z)-2-(hydroxymethylidene)-5-methoxyindene-1,3-dione
CID 23147999
(2-bromo-3-oxo-1-phenylinden-5-yl) acetate
CID 70313241
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
CID 4522874

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione?
The IUPAC name of 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione (CID 135411073) is 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione?
The canonical SMILES for 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione is COc1ccc2c(c1)C(=O)C(Br)=C(C1=C(O)c3ccccc3C(=O)C1=O)C2=O.
What is the InChIKey of 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione?
The InChIKey is SQZMUMNUYLRZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrO6/c1-28-9-6-7-12-13(8-9)19(25)16(22)14(17(12)23)15-18(24)10-4-2-3-5-11(10)20(26)21(15)27/h2-8,24H,1H3.
What are the key properties of 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione?
3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione has a molecular weight of 439.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 135411073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).