2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid

C9H9NO7 — CID 54148814

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid
SMILESO=C(O)CC(=O)C(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H9NO7/c11-4(3-7(14)15)8(9(16)17)10-5(12)1-2-6(10)13/h1-2,8,12-13H,3H2,(H,14,15)(H,16,17)
InChIKeyOGHASEHAHNTYNW-UHFFFAOYSA-N
MW243.17 g/mol
LogP-0.43
Rot. Bonds5

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

2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid (PubChem CID 54148814) has the molecular formula C9H9NO7 and a molecular weight of 243.17 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid
PubChem CID54148814
Molecular FormulaC9H9NO7
Molecular Weight243.17 g/mol
Exact Mass243.04
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid
SMILESO=C(O)CC(=O)C(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C9H9NO7/c11-4(3-7(14)15)8(9(16)17)10-5(12)1-2-6(10)13/h1-2,8,12-13H,3H2,(H,14,15)(H,16,17)
InChIKeyOGHASEHAHNTYNW-UHFFFAOYSA-N
XLogP-0.43
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
(2S)-5-(diaminomethylideneamino)-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 123914070
2-[2-(2,5-Dihydroxypyrrol-1-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 53913406
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-hydroxypropanoic acid
CID 53729060
4-(2,5-Dihydroxypyrrol-1-yl)butanoic acid
CID 53867299
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid (CID 54148814) is 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid is O=C(O)CC(=O)C(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid?
The InChIKey is OGHASEHAHNTYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7/c11-4(3-7(14)15)8(9(16)17)10-5(12)1-2-6(10)13/h1-2,8,12-13H,3H2,(H,14,15)(H,16,17).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid?
2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid has a molecular weight of 243.17 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-3-oxopentanedioic acid is sourced from PubChem (CID 54148814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).