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

C11H16N2O4 — CID 90873962

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 Name3-[2,5-dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione
PubChem CID90873962
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-[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
XLogP1.05
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).