3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol

C10H13BrO3 — CID 117406451

IUPAC3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Br)c1CC(C)O
InChIInChI=1S/C10H13BrO3/c1-5-3-8(13)10(14)9(11)7(5)4-6(2)12/h3,6,12-14H,4H2,1-2H3
InChIKeyZTCCIEUHIKXHQW-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.09
Rot. Bonds2

About 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol

3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol (PubChem CID 117406451) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
PubChem CID117406451
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(Br)c1CC(C)O
InChIInChI=1S/C10H13BrO3/c1-5-3-8(13)10(14)9(11)7(5)4-6(2)12/h3,6,12-14H,4H2,1-2H3
InChIKeyZTCCIEUHIKXHQW-UHFFFAOYSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3,4-dibromo-5-methylbenzene-1,2-diol
CID 54013220
2-bromo-6-(2-hydroxypropyl)-3,4-dimethylphenol
CID 117400955
2-bromo-4-fluoro-3-(2-hydroxypropyl)-6-methoxyphenol
CID 117447325
5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol
CID 117308659
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
4-bromo-2-(2-hydroxypropyl)-3-methylphenol
CID 117364048
4-(2-aminopropyl)-3-chloro-5-methylbenzene-1,2-diol
CID 117307437
4-fluoro-3-(2-hydroxypropyl)benzene-1,2-diol
CID 117280369
3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117483454
5-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278410
7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one
CID 139591650
1-(5-bromo-2-fluoro-4-methylphenyl)propan-2-ol
CID 117369420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol?
The IUPAC name of 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol (CID 117406451) is 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol.
What is the SMILES notation for 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol?
The canonical SMILES for 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol is Cc1cc(O)c(O)c(Br)c1CC(C)O.
What is the InChIKey of 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol?
The InChIKey is ZTCCIEUHIKXHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-5-3-8(13)10(14)9(11)7(5)4-6(2)12/h3,6,12-14H,4H2,1-2H3.
What are the key properties of 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol?
3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol has a molecular weight of 261.11 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol is sourced from PubChem (CID 117406451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).