3,4-dibromo-5-methylbenzene-1,2-diol

C7H6Br2O2 — CID 54013220

IUPAC3,4-dibromo-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C7H6Br2O2/c1-3-2-4(10)7(11)6(9)5(3)8/h2,10-11H,1H3
InChIKeyKTVJTUNMIMYZHR-UHFFFAOYSA-N
MW281.93 g/mol
LogP2.93
Rot. Bonds

About 3,4-dibromo-5-methylbenzene-1,2-diol

3,4-dibromo-5-methylbenzene-1,2-diol (PubChem CID 54013220) has the molecular formula C7H6Br2O2 and a molecular weight of 281.93 g/mol. Its IUPAC name is 3,4-dibromo-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-methylbenzene-1,2-diol
PubChem CID54013220
Molecular FormulaC7H6Br2O2
Molecular Weight281.93 g/mol
Exact Mass279.87
IUPAC Name3,4-dibromo-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C7H6Br2O2/c1-3-2-4(10)7(11)6(9)5(3)8/h2,10-11H,1H3
InChIKeyKTVJTUNMIMYZHR-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.93
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-5-methylbenzene-1,2-diol
CID 84683348
2,6-dibromo-3,5-dimethylphenol
CID 10660357
4-bromo-2,3,5-trimethylphenol
CID 3629334
3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
CID 117406451
2-bromo-4,6-dimethylbenzene-1,3-diol
CID 130032305
3-bromo-2-chloro-5-methylbenzene-1,4-diol
CID 59638989
2,5-dibromo-3-methylphenol
CID 84807682
3,4-dibromo-5-[(Z)-prop-1-enyl]benzene-1,2-diol
CID 143034227
2-amino-3-bromo-6-fluoro-4-methylphenol
CID 84685280
2-bromo-5-fluoro-3-methylphenol
CID 118995128
2-bromo-4-fluoro-5-methylphenol
CID 84672831
5-bromo-6-methyl-2,3-dihydro-1H-inden-4-ol
CID 171560787

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-methylbenzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-methylbenzene-1,2-diol (CID 54013220) is 3,4-dibromo-5-methylbenzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-methylbenzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-methylbenzene-1,2-diol is Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-methylbenzene-1,2-diol?
The InChIKey is KTVJTUNMIMYZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2O2/c1-3-2-4(10)7(11)6(9)5(3)8/h2,10-11H,1H3.
What are the key properties of 3,4-dibromo-5-methylbenzene-1,2-diol?
3,4-dibromo-5-methylbenzene-1,2-diol has a molecular weight of 281.93 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-methylbenzene-1,2-diol is sourced from PubChem (CID 54013220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).