2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione

C14H11BrO4 — CID 135018935

IUPAC2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cccc(OC)c1C1=CC(=O)C(Br)=CC1=O
InChIInChI=1S/C14H11BrO4/c1-18-12-4-3-5-13(19-2)14(12)8-6-11(17)9(15)7-10(8)16/h3-7H,1-2H3
InChIKeySRJWCFHDLIIVGH-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.52
Rot. Bonds3

About 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione

2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 135018935) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID135018935
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cccc(OC)c1C1=CC(=O)C(Br)=CC1=O
InChIInChI=1S/C14H11BrO4/c1-18-12-4-3-5-13(19-2)14(12)8-6-11(17)9(15)7-10(8)16/h3-7H,1-2H3
InChIKeySRJWCFHDLIIVGH-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.52
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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(4-bromo-2,5-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 139087770
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
CID 51042386
3-(2,6-dimethoxyphenyl)cyclopent-2-en-1-one
CID 116811052
1,5-dimethoxyfluoren-9-one
CID 19594782
2-(2-methoxyphenyl)naphthalene-1,4-dione
CID 71329809
2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
CID 628531
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
CID 162641575
2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione
CID 10425468
1,2-dibromo-3-methoxybenzene
CID 11958056
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
4-bromo-5-methoxy-9H-fluorene
CID 151444335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione (CID 135018935) is 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione is COc1cccc(OC)c1C1=CC(=O)C(Br)=CC1=O.
What is the InChIKey of 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SRJWCFHDLIIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c1-18-12-4-3-5-13(19-2)14(12)8-6-11(17)9(15)7-10(8)16/h3-7H,1-2H3.
What are the key properties of 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione?
2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 323.14 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,6-dimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135018935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).