2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial

C9H12NO5+ — CID 19866389

IUPAC2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial
SMILESO=CCCC(C=O)[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C9H12NO5/c11-5-1-2-7(6-12)10(15)8(13)3-4-9(10)14/h5-7,15H,1-4H2/q+1
InChIKeyVHIZNXPAKBSWJT-UHFFFAOYSA-N
MW214.20 g/mol
LogP-0.41
Rot. Bonds5

About 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial

2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial (PubChem CID 19866389) has the molecular formula C9H12NO5+ and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial.

Molecular Properties

Compound Name2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial
PubChem CID19866389
Molecular FormulaC9H12NO5+
Molecular Weight214.20 g/mol
Exact Mass214.07
IUPAC Name2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial
SMILESO=CCCC(C=O)[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C9H12NO5/c11-5-1-2-7(6-12)10(15)8(13)3-4-9(10)14/h5-7,15H,1-4H2/q+1
InChIKeyVHIZNXPAKBSWJT-UHFFFAOYSA-N
XLogP-0.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial?
The IUPAC name of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial (CID 19866389) is 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial.
What is the SMILES notation for 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial?
The canonical SMILES for 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial is O=CCCC(C=O)[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial?
The InChIKey is VHIZNXPAKBSWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5/c11-5-1-2-7(6-12)10(15)8(13)3-4-9(10)14/h5-7,15H,1-4H2/q+1.
What are the key properties of 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial?
2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial has a molecular weight of 214.20 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedial is sourced from PubChem (CID 19866389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).