(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate

C9H7N3O6 — CID 166130159

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H7N3O6/c13-7-3-4-8(14)11(7)18-9(15)5-1-2-6(10-5)12(16)17/h1-2,10H,3-4H2
InChIKeyCXUIUVOYOHHUGW-UHFFFAOYSA-N
MW253.17 g/mol
LogP0.14
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate (PubChem CID 166130159) has the molecular formula C9H7N3O6 and a molecular weight of 253.17 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate
PubChem CID166130159
Molecular FormulaC9H7N3O6
Molecular Weight253.17 g/mol
Exact Mass253.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H7N3O6/c13-7-3-4-8(14)11(7)18-9(15)5-1-2-6(10-5)12(16)17/h1-2,10H,3-4H2
InChIKeyCXUIUVOYOHHUGW-UHFFFAOYSA-N
XLogP0.14
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601
(2,5-dioxopyrrolidin-1-yl) 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 91622627
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
CID 59806893
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
CID 66063560
5-nitro-1H-pyrrole-2-carbonyl isothiocyanate
CID 43514666
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
CID 50739417
(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741339
N-(5-iodo-2-pyridinyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65098976

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate (CID 166130159) is (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate?
The InChIKey is CXUIUVOYOHHUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O6/c13-7-3-4-8(14)11(7)18-9(15)5-1-2-6(10-5)12(16)17/h1-2,10H,3-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate has a molecular weight of 253.17 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166130159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).