Dibromtoluchinon

C7H4Br2O2 — CID 129647461

IUPAC3,4-dibromo-6-methylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=C(C(=O)C1=O)Br)Br
InChIInChI=1S/C7H4Br2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2H,1H3
InChIKeyRRCCSENCQIZLPC-UHFFFAOYSA-N
MW279.91 g/mol
LogP2.00
Rot. Bonds

About Dibromtoluchinon

Dibromtoluchinon (PubChem CID 129647461) has the molecular formula C7H4Br2O2 and a molecular weight of 279.91 g/mol. Its IUPAC name is 3,4-dibromo-6-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound NameDibromtoluchinon
PubChem CID129647461
Molecular FormulaC7H4Br2O2
Molecular Weight279.91 g/mol
Exact Mass279.86
IUPAC Name3,4-dibromo-6-methylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC(=C(C(=O)C1=O)Br)Br
InChIInChI=1S/C7H4Br2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2H,1H3
InChIKeyRRCCSENCQIZLPC-UHFFFAOYSA-N
XLogP2.00
TPSA34.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity300

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.91
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-5-methyl-1,4-benzoquinone
CID 2729629
2-Bromo-6-methylcyclohexa-2,5-diene-1,4-dione
CID 222550
2,3-Dibromo-1H-benzo[a]cycloheptene-1,4,7-trione
CID 373412
3-Bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 4106516
1,5-Azulenedione, 3,7-dibromo-
CID 11726819
3,5-Dibromo-2-methylcyclohexa-2,5-diene-1,4-dione
CID 10869667
2-Bromo-5-ethylbenzoquinone
CID 15664193
Tribromtoluchinon
CID 129648867
3,5-Dibromoazulene-1,7-dione
CID 10860026
3-Bromo-5,6-dimethyl-1,2-benzoquinone
CID 12687331
2,5-Dibromo-3-methyl-p-benzoquinone
CID 54165821
Styronbromid
CID 129639671

Frequently Asked Questions

What is the IUPAC name of Dibromtoluchinon?
The IUPAC name of Dibromtoluchinon (CID 129647461) is 3,4-dibromo-6-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for Dibromtoluchinon?
The canonical SMILES for Dibromtoluchinon is CC1=CC(=C(C(=O)C1=O)Br)Br.
What is the InChIKey of Dibromtoluchinon?
The InChIKey is RRCCSENCQIZLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2H,1H3.
What are the key properties of Dibromtoluchinon?
Dibromtoluchinon has a molecular weight of 279.91 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Dibromtoluchinon is sourced from PubChem (CID 129647461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).