5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione

C8H7BrO2 — CID 11106760

IUPAC5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)[13C](=O)C(Br)=CC1=O
InChIInChI=1S/C8H7BrO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3/i8+1
InChIKeyMRGMEMSZSWATNG-VJJZLTLGSA-N
MW216.04 g/mol
LogP1.75
Rot. Bonds

About 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione

5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11106760) has the molecular formula C8H7BrO2 and a molecular weight of 216.04 g/mol. Its IUPAC name is 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione
PubChem CID11106760
Molecular FormulaC8H7BrO2
Molecular Weight216.04 g/mol
Exact Mass214.97
IUPAC Name5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)[13C](=O)C(Br)=CC1=O
InChIInChI=1S/C8H7BrO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3/i8+1
InChIKeyMRGMEMSZSWATNG-VJJZLTLGSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-(2,5-dihydropyrrol-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
CID 15664197
2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
CID 631443
2-bromo-7-methylanthracene-1,4-dione
CID 11185688
2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol
CID 158855611
2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 3396119
2,5-dibromo-3-nitrocyclohexa-2,5-diene-1,4-dione
CID 154116675
2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione
CID 157237199
fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate
CID 145119336
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
2,3,4-trimethyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 130278070
5-acetyl-2-bromo-8-hydroxynaphthalene-1,4-dione
CID 139659365
2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione
CID 11219411

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione (CID 11106760) is 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)[13C](=O)C(Br)=CC1=O.
What is the InChIKey of 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MRGMEMSZSWATNG-VJJZLTLGSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3/i8+1.
What are the key properties of 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione?
5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 216.04 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11106760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).