4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid

C13H12N2O6 — CID 77106052

IUPAC4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid
SMILESO=C(O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H12N2O6/c16-9-2-3-10(17)14(9)7-8(1-6-13(20)21)15-11(18)4-5-12(15)19/h2-5,8H,1,6-7H2,(H,20,21)
InChIKeyNNSDQNDLHWCBFF-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.93
Rot. Bonds6

About 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid

4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid (PubChem CID 77106052) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid.

Molecular Properties

Compound Name4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid
PubChem CID77106052
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid
SMILESO=C(O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H12N2O6/c16-9-2-3-10(17)14(9)7-8(1-6-13(20)21)15-11(18)4-5-12(15)19/h2-5,8H,1,6-7H2,(H,20,21)
InChIKeyNNSDQNDLHWCBFF-UHFFFAOYSA-N
XLogP-0.93
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoic acid
CID 23273872
5-(2,5-Dioxopyrrolidin-1-yl)-4-(2,5-dioxopyrrol-1-yl)-5-oxopentanoic acid
CID 89801275
Butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
CID 118547249
Tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
CID 118673071
5-(2,5-dioxopyrrol-1-yl)-4-(5-oxo-2H-pyrrol-1-yl)pentanoic acid
CID 118674061
5-(2,5-Dioxopyrrol-1-yl)-4-[methyl(3-oxopropanoyl)amino]pentanoic acid
CID 123537600
(4R)-5-amino-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
CID 140938903
(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
CID 142526470
5-(2,6-dioxo-3H-pyridin-1-yl)-4-(2,5-dioxopyrrol-1-yl)pentanoic acid
CID 144672918
5-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentanoic acid
CID 144672923
4-(2,5-dioxopyrrol-1-yl)-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
CID 146416059
5-(2,5-dioxopyrrol-1-yl)-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
CID 146416061

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid?
The IUPAC name of 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid (CID 77106052) is 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid.
What is the SMILES notation for 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid?
The canonical SMILES for 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid is O=C(O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid?
The InChIKey is NNSDQNDLHWCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c16-9-2-3-10(17)14(9)7-8(1-6-13(20)21)15-11(18)4-5-12(15)19/h2-5,8H,1,6-7H2,(H,20,21).
What are the key properties of 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid?
4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid has a molecular weight of 292.25 g/mol, XLogP of -0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoic acid is sourced from PubChem (CID 77106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).