(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate

C10H13N3O8 — CID 175511189

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate
SMILESCC(CCC(C(=O)ON1C(=O)CCC1=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H13N3O8/c1-6(12(17)18)2-3-7(13(19)20)10(16)21-11-8(14)4-5-9(11)15/h6-7H,2-5H2,1H3
InChIKeyIVNVTFWDBNQUOI-UHFFFAOYSA-N
MW303.23 g/mol
LogP-0.32
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate

(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate (PubChem CID 175511189) has the molecular formula C10H13N3O8 and a molecular weight of 303.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate
PubChem CID175511189
Molecular FormulaC10H13N3O8
Molecular Weight303.23 g/mol
Exact Mass303.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate
SMILESCC(CCC(C(=O)ON1C(=O)CCC1=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H13N3O8/c1-6(12(17)18)2-3-7(13(19)20)10(16)21-11-8(14)4-5-9(11)15/h6-7H,2-5H2,1H3
InChIKeyIVNVTFWDBNQUOI-UHFFFAOYSA-N
XLogP-0.32
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-diamino-4-oxobutanoate
CID 130454141
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
(2,5-dioxopyrrolidin-1-yl) 5-amino-2,4-dimethyl-3-oxopentanoate
CID 88872212
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
CID 148858407
(2,5-dioxopyrrolidin-1-yl) 2,3-dimethoxypropanoate
CID 59499271

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate (CID 175511189) is (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate is CC(CCC(C(=O)ON1C(=O)CCC1=O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate?
The InChIKey is IVNVTFWDBNQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O8/c1-6(12(17)18)2-3-7(13(19)20)10(16)21-11-8(14)4-5-9(11)15/h6-7H,2-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate has a molecular weight of 303.23 g/mol, XLogP of -0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,5-dinitrohexanoate is sourced from PubChem (CID 175511189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).