2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

C7H7Br2NO4 — CID 57001715

IUPAC2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)C(Br)C(Br)n1c(O)ccc1O
InChIInChI=1S/C7H7Br2NO4/c8-5(7(13)14)6(9)10-3(11)1-2-4(10)12/h1-2,5-6,11-12H,(H,13,14)
InChIKeyXDFQOUGDEGXJIJ-UHFFFAOYSA-N
MW328.94 g/mol
LogP1.64
Rot. Bonds3

About 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (PubChem CID 57001715) has the molecular formula C7H7Br2NO4 and a molecular weight of 328.94 g/mol. Its IUPAC name is 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
PubChem CID57001715
Molecular FormulaC7H7Br2NO4
Molecular Weight328.94 g/mol
Exact Mass326.87
IUPAC Name2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)C(Br)C(Br)n1c(O)ccc1O
InChIInChI=1S/C7H7Br2NO4/c8-5(7(13)14)6(9)10-3(11)1-2-4(10)12/h1-2,5-6,11-12H,(H,13,14)
InChIKeyXDFQOUGDEGXJIJ-UHFFFAOYSA-N
XLogP1.64
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.94
LogP ≤ 51.64
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

(2R,3R)-2,3-dibromobutanedioic acid
CID 3246557
2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid
CID 91047282
2-bromo-3-phenylbutanedioic acid
CID 18967008
2,3-dibromo-3-(4-fluorophenyl)propanoic acid
CID 122714820
2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 5127524
(2S,3R)-2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 95858564
4-(2,5-dihydroxypyrrol-1-yl)-3-oxo-2-sulfanylbutanoic acid
CID 57222363
(2R)-2-bromo-2-thiophen-3-ylacetic acid
CID 124578230
2,5-dihydroxypyrrole-1-carbothioic S-acid
CID 91059684
(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid
CID 139912765
2,2-dibromoacetic acid;silver
CID 138115790
2-bromo-2-triphenylstannylacetic acid
CID 88694494

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The IUPAC name of 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (CID 57001715) is 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The canonical SMILES for 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is O=C(O)C(Br)C(Br)n1c(O)ccc1O.
What is the InChIKey of 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The InChIKey is XDFQOUGDEGXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2NO4/c8-5(7(13)14)6(9)10-3(11)1-2-4(10)12/h1-2,5-6,11-12H,(H,13,14).
What are the key properties of 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid has a molecular weight of 328.94 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is sourced from PubChem (CID 57001715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).