3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol

C10H12Br2O3 — CID 11302222

IUPAC3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol
SMILESCCCOCc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C10H12Br2O3/c1-2-3-15-5-6-4-7(11)9(13)10(14)8(6)12/h4,13-14H,2-3,5H2,1H3
InChIKeyKTJLBYXJBGMZCY-UHFFFAOYSA-N
MW340.01 g/mol
LogP3.55
Rot. Bonds4

About 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol

3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol (PubChem CID 11302222) has the molecular formula C10H12Br2O3 and a molecular weight of 340.01 g/mol. Its IUPAC name is 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol
PubChem CID11302222
Molecular FormulaC10H12Br2O3
Molecular Weight340.01 g/mol
Exact Mass337.92
IUPAC Name3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol
SMILESCCCOCc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C10H12Br2O3/c1-2-3-15-5-6-4-7(11)9(13)10(14)8(6)12/h4,13-14H,2-3,5H2,1H3
InChIKeyKTJLBYXJBGMZCY-UHFFFAOYSA-N
XLogP3.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.01
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
CID 53371735
2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)
CID 59663900
3,4-dibromo-5-[[5-bromo-3-(butoxymethyl)-2,4-dihydroxyphenyl]methyl]benzene-1,2-diol
CID 141248918
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
1,4-dibromo-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 134128519
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
2,5-dimethyl-3-(propoxymethyl)thiophene
CID 174163703
4-bromo-2-(propoxymethyl)thiophene
CID 59332771
3-bromo-4-(ethoxymethyl)phenol
CID 117219830
1-bromo-3-(propoxymethyl)benzene
CID 57057286
2,4-dichloro-1-(propoxymethyl)benzene
CID 527851

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol (CID 11302222) is 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol is CCCOCc1cc(Br)c(O)c(O)c1Br.
What is the InChIKey of 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol?
The InChIKey is KTJLBYXJBGMZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3/c1-2-3-15-5-6-4-7(11)9(13)10(14)8(6)12/h4,13-14H,2-3,5H2,1H3.
What are the key properties of 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol?
3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol has a molecular weight of 340.01 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-(propoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 11302222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).