1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one

C7H8BrNO3 — CID 91159484

IUPAC1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one
SMILESO=C(CBr)Cn1c(O)ccc1O
InChIInChI=1S/C7H8BrNO3/c8-3-5(10)4-9-6(11)1-2-7(9)12/h1-2,11-12H,3-4H2
InChIKeyXIYAYXXQWMUWAK-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.86
Rot. Bonds3

About 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one

1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one (PubChem CID 91159484) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one
PubChem CID91159484
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Name1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one
SMILESO=C(CBr)Cn1c(O)ccc1O
InChIInChI=1S/C7H8BrNO3/c8-3-5(10)4-9-6(11)1-2-7(9)12/h1-2,11-12H,3-4H2
InChIKeyXIYAYXXQWMUWAK-UHFFFAOYSA-N
XLogP0.86
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,8-bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione
CID 91373414
1-(4-bromobutyl)pyrrole-2,5-diol
CID 54510028
4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid
CID 57222363
1-[10-(2,5-dihydroxypyrrol-1-yl)decyl]pyrrole-2,5-diol
CID 54293191
2-(2,5-dihydroxypyrrol-1-yl)-1-(8-hydroxy-2H-quinolin-1-yl)ethanone
CID 91020181
1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
CID 130852101
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
1-bromo-3-(2-bromo-4-hydroxyphenyl)propan-2-one
CID 131190700
2-chloro-1-(2,5-dihydroxypyrrol-1-yl)ethanone
CID 91031032
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal
CID 123838879
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one?
The IUPAC name of 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one (CID 91159484) is 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one?
The canonical SMILES for 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one is O=C(CBr)Cn1c(O)ccc1O.
What is the InChIKey of 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one?
The InChIKey is XIYAYXXQWMUWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c8-3-5(10)4-9-6(11)1-2-7(9)12/h1-2,11-12H,3-4H2.
What are the key properties of 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one?
1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one has a molecular weight of 234.05 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one is sourced from PubChem (CID 91159484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).