3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione

Name: 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₆N₂O₄ — CID 90873962

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione

SMILESCNc1cc(O)n(C(CC(C)=O)C(C)=O)c1O

InChIInChI=1S/C11H16N2O4/c1-6(14)4-9(7(2)15)13-10(16)5-8(12-3)11(13)17/h5,9,12,16-17H,4H2,1-3H3

InChIKeyUSQGQFICZNKRCZ-UHFFFAOYSA-N

MW240.26 g/mol

LogP1.05

Rot. Bonds5

About 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione

3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione (PubChem CID 90873962) has the molecular formula C₁₁H₁₆N₂O₄ and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione.

Molecular Properties

Compound Name	3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione
PubChem CID	90873962
Molecular Formula	C₁₁H₁₆N₂O₄
Molecular Weight	240.26 g/mol
Exact Mass	240.11
IUPAC Name	3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione
SMILES	CNc1cc(O)n(C(CC(C)=O)C(C)=O)c1O
InChI	InChI=1S/C11H16N2O4/c1-6(14)4-9(7(2)15)13-10(16)5-8(12-3)11(13)17/h5,9,12,16-17H,4H2,1-3H3
InChIKey	USQGQFICZNKRCZ-UHFFFAOYSA-N
XLogP	1.05
TPSA	91.56 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.26
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione?

The IUPAC name of 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione (CID 90873962) is 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione.

What is the SMILES notation for 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione?

The canonical SMILES for 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione is CNc1cc(O)n(C(CC(C)=O)C(C)=O)c1O.

What is the InChIKey of 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione?

The InChIKey is USQGQFICZNKRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6(14)4-9(7(2)15)13-10(16)5-8(12-3)11(13)17/h5,9,12,16-17H,4H2,1-3H3.

What are the key properties of 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione?

3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione has a molecular weight of 240.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione is sourced from PubChem (CID 90873962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 90873962 — identifiers, structure, computed properties (public domain)

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