2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid

C8H10BrNO4 — CID 91306695

IUPAC2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
SMILESCC(Br)(Cn1c(O)ccc1O)C(=O)O
InChIInChI=1S/C8H10BrNO4/c1-8(9,7(13)14)4-10-5(11)2-3-6(10)12/h2-3,11-12H,4H2,1H3,(H,13,14)
InChIKeyJYCSNTHRJDLTDV-UHFFFAOYSA-N
MW264.07 g/mol
LogP1.14
Rot. Bonds3

About 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid

2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid (PubChem CID 91306695) has the molecular formula C8H10BrNO4 and a molecular weight of 264.07 g/mol. Its IUPAC name is 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
PubChem CID91306695
Molecular FormulaC8H10BrNO4
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
SMILESCC(Br)(Cn1c(O)ccc1O)C(=O)O
InChIInChI=1S/C8H10BrNO4/c1-8(9,7(13)14)4-10-5(11)2-3-6(10)12/h2-3,11-12H,4H2,1H3,(H,13,14)
InChIKeyJYCSNTHRJDLTDV-UHFFFAOYSA-N
XLogP1.14
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
1-Pentylpyrrole-2,5-diol
CID 54382624
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 91471577
(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
CID 91104961
(2,5-dihydroxypyrrol-1-yl) 1-(trideuteriomethyl)-2H-pyridine-3-carboxylate
CID 91174749

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid (CID 91306695) is 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid is CC(Br)(Cn1c(O)ccc1O)C(=O)O.
What is the InChIKey of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid?
The InChIKey is JYCSNTHRJDLTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4/c1-8(9,7(13)14)4-10-5(11)2-3-6(10)12/h2-3,11-12H,4H2,1H3,(H,13,14).
What are the key properties of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid?
2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid has a molecular weight of 264.07 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 91306695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).