3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol

C10H12Br2O3 — CID 171861209

IUPAC3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(Br)c(C(O)C(O)CBr)c1
InChIInChI=1S/C10H12Br2O3/c1-15-6-2-3-8(12)7(4-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyLYISUMWDEHDEMU-UHFFFAOYSA-N
MW340.01 g/mol
LogP2.25
Rot. Bonds4

About 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol

3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol (PubChem CID 171861209) has the molecular formula C10H12Br2O3 and a molecular weight of 340.01 g/mol. Its IUPAC name is 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
PubChem CID171861209
Molecular FormulaC10H12Br2O3
Molecular Weight340.01 g/mol
Exact Mass337.92
IUPAC Name3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
SMILESCOc1ccc(Br)c(C(O)C(O)CBr)c1
InChIInChI=1S/C10H12Br2O3/c1-15-6-2-3-8(12)7(4-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyLYISUMWDEHDEMU-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831287
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869396
(3-bromo-2-fluorophenyl)-(2-bromo-5-methoxyphenyl)methanol
CID 106648491
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
(1R,2R)-1-amino-1-(2-bromo-5-methoxyphenyl)propan-2-ol
CID 130969127
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(R)-(2-bromo-5-methoxyphenyl)-phenylmethanol
CID 124575991

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol (CID 171861209) is 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol is COc1ccc(Br)c(C(O)C(O)CBr)c1.
What is the InChIKey of 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol?
The InChIKey is LYISUMWDEHDEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3/c1-15-6-2-3-8(12)7(4-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3.
What are the key properties of 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol?
3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol has a molecular weight of 340.01 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171861209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).