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

C7H8BrNO4 — CID 91471577

IUPAC2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)C(Br)Cn1c(O)ccc1O
InChIInChI=1S/C7H8BrNO4/c8-4(7(12)13)3-9-5(10)1-2-6(9)11/h1-2,4,10-11H,3H2,(H,12,13)
InChIKeyPBBPUCBZEVFMGL-UHFFFAOYSA-N
MW250.05 g/mol
LogP0.75
Rot. Bonds3

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

2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (PubChem CID 91471577) has the molecular formula C7H8BrNO4 and a molecular weight of 250.05 g/mol. Its IUPAC name is 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
PubChem CID91471577
Molecular FormulaC7H8BrNO4
Molecular Weight250.05 g/mol
Exact Mass248.96
IUPAC Name2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)C(Br)Cn1c(O)ccc1O
InChIInChI=1S/C7H8BrNO4/c8-4(7(12)13)3-9-5(10)1-2-6(9)11/h1-2,4,10-11H,3H2,(H,12,13)
InChIKeyPBBPUCBZEVFMGL-UHFFFAOYSA-N
XLogP0.75
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 50.75
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
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
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
3-(2,5-Dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 91329657
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
(2,5-Dihydroxypyrrol-1-yl) 3-bromopropanoate
CID 53651734
Disulfanyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53667797
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The IUPAC name of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (CID 91471577) is 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is O=C(O)C(Br)Cn1c(O)ccc1O.
What is the InChIKey of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The InChIKey is PBBPUCBZEVFMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO4/c8-4(7(12)13)3-9-5(10)1-2-6(9)11/h1-2,4,10-11H,3H2,(H,12,13).
What are the key properties of 2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
2-bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid has a molecular weight of 250.05 g/mol, XLogP of 0.75, 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)propanoic acid is sourced from PubChem (CID 91471577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).