2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid

C6H6BrNO4 — CID 54203655

IUPAC2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
SMILESO=C(O)C(Br)n1c(O)ccc1O
InChIInChI=1S/C6H6BrNO4/c7-5(6(11)12)8-3(9)1-2-4(8)10/h1-2,5,9-10H,(H,11,12)
InChIKeyPQZQSHAEVMYJOI-UHFFFAOYSA-N
MW236.02 g/mol
LogP0.88
Rot. Bonds2

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

2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid (PubChem CID 54203655) has the molecular formula C6H6BrNO4 and a molecular weight of 236.02 g/mol. Its IUPAC name is 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
PubChem CID54203655
Molecular FormulaC6H6BrNO4
Molecular Weight236.02 g/mol
Exact Mass234.95
IUPAC Name2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
SMILESO=C(O)C(Br)n1c(O)ccc1O
InChIInChI=1S/C6H6BrNO4/c7-5(6(11)12)8-3(9)1-2-4(8)10/h1-2,5,9-10H,(H,11,12)
InChIKeyPQZQSHAEVMYJOI-UHFFFAOYSA-N
XLogP0.88
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 50.88
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

1-Methylpyrrole-2,5-diol
CID 21326740
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 91471577
Fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
CID 123471607
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695
(2,5-Dihydroxypyrrol-1-yl) 3-bromopropanoate
CID 53651734
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
The IUPAC name of 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid (CID 54203655) is 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
The canonical SMILES for 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid is O=C(O)C(Br)n1c(O)ccc1O.
What is the InChIKey of 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
The InChIKey is PQZQSHAEVMYJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO4/c7-5(6(11)12)8-3(9)1-2-4(8)10/h1-2,5,9-10H,(H,11,12).
What are the key properties of 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid?
2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid has a molecular weight of 236.02 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2,5-dihydroxypyrrol-1-yl)acetic acid is sourced from PubChem (CID 54203655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).