2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione

C13H11BrO4 — CID 628531

IUPAC2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C(C)=C(Br)C2=O
InChIInChI=1S/C13H11BrO4/c1-6-11(14)13(16)10-8(18-3)5-4-7(17-2)9(10)12(6)15/h4-5H,1-3H3
InChIKeyKAPQIOFPLHEULS-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.75
Rot. Bonds2

About 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione

2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione (PubChem CID 628531) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
PubChem CID628531
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C(C)=C(Br)C2=O
InChIInChI=1S/C13H11BrO4/c1-6-11(14)13(16)10-8(18-3)5-4-7(17-2)9(10)12(6)15/h4-5H,1-3H3
InChIKeyKAPQIOFPLHEULS-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione
CID 633173
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione
CID 175116593
2,3-bis(2,5-dimethoxyphenyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 11038757
7-methoxy-2-methyl-3-phenylinden-1-one
CID 101034748
8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14119827
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
CID 101087040
2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 135018935
5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione
CID 123205780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione (CID 628531) is 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione is COc1ccc(OC)c2c1C(=O)C(C)=C(Br)C2=O.
What is the InChIKey of 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione?
The InChIKey is KAPQIOFPLHEULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-6-11(14)13(16)10-8(18-3)5-4-7(17-2)9(10)12(6)15/h4-5H,1-3H3.
What are the key properties of 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione?
2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione has a molecular weight of 311.13 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 628531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).