3-amino-4-bromo-5-methylbenzene-1,2-diol

C7H8BrNO2 — CID 84683348

IUPAC3-amino-4-bromo-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(N)c1Br
InChIInChI=1S/C7H8BrNO2/c1-3-2-4(10)7(11)6(9)5(3)8/h2,10-11H,9H2,1H3
InChIKeyKPFHBKXFUHMKQU-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.75
Rot. Bonds

About 3-amino-4-bromo-5-methylbenzene-1,2-diol

3-amino-4-bromo-5-methylbenzene-1,2-diol (PubChem CID 84683348) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-amino-4-bromo-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-amino-4-bromo-5-methylbenzene-1,2-diol
PubChem CID84683348
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name3-amino-4-bromo-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(N)c1Br
InChIInChI=1S/C7H8BrNO2/c1-3-2-4(10)7(11)6(9)5(3)8/h2,10-11H,9H2,1H3
InChIKeyKPFHBKXFUHMKQU-UHFFFAOYSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-bromo-6-fluoro-4-methylphenol
CID 84685280
3,4-dibromo-5-methylbenzene-1,2-diol
CID 54013220
2,6-dibromo-3,5-dimethylphenol
CID 10660357
4-bromo-2,3,5-trimethylphenol
CID 3629334
5-amino-2-bromo-3,6-dimethylphenol
CID 84784556
2-amino-5-methylbenzene-1,4-diol
CID 14549398
4-amino-2-bromo-6-methylbenzene-1,3-diol
CID 84683345
2-bromo-4,6-dimethylbenzene-1,3-diol
CID 130032305
2-amino-3-bromo-4,6-dimethylbenzoic acid
CID 139311002
3-bromo-2-chloro-5-methylbenzene-1,4-diol
CID 59638989
3-amino-2-chloro-5-methylbenzene-1,4-diol
CID 84654764
2,5-dibromo-3-methylphenol
CID 84807682

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-methylbenzene-1,2-diol?
The IUPAC name of 3-amino-4-bromo-5-methylbenzene-1,2-diol (CID 84683348) is 3-amino-4-bromo-5-methylbenzene-1,2-diol.
What is the SMILES notation for 3-amino-4-bromo-5-methylbenzene-1,2-diol?
The canonical SMILES for 3-amino-4-bromo-5-methylbenzene-1,2-diol is Cc1cc(O)c(O)c(N)c1Br.
What is the InChIKey of 3-amino-4-bromo-5-methylbenzene-1,2-diol?
The InChIKey is KPFHBKXFUHMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-3-2-4(10)7(11)6(9)5(3)8/h2,10-11H,9H2,1H3.
What are the key properties of 3-amino-4-bromo-5-methylbenzene-1,2-diol?
3-amino-4-bromo-5-methylbenzene-1,2-diol has a molecular weight of 218.05 g/mol, XLogP of 1.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-methylbenzene-1,2-diol is sourced from PubChem (CID 84683348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).