3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid

C12H8N2O8 — CID 142632601

IUPAC3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)ON2C(=O)CCC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O8/c15-9-1-2-10(16)13(9)22-12(19)7-3-6(11(17)18)4-8(5-7)14(20)21/h3-5H,1-2H2,(H,17,18)
InChIKeyINJKEOJWENMTRJ-UHFFFAOYSA-N
MW308.20 g/mol
LogP0.51
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid

3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid (PubChem CID 142632601) has the molecular formula C12H8N2O8 and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
PubChem CID142632601
Molecular FormulaC12H8N2O8
Molecular Weight308.20 g/mol
Exact Mass308.03
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)ON2C(=O)CCC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O8/c15-9-1-2-10(16)13(9)22-12(19)7-3-6(11(17)18)4-8(5-7)14(20)21/h3-5H,1-2H2,(H,17,18)
InChIKeyINJKEOJWENMTRJ-UHFFFAOYSA-N
XLogP0.51
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
CID 146663056
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-4-nitrophenyl]disulfanyl]-5-nitrobenzoate
CID 59806893
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3,5-dinitrobenzoic acid;piperazine
CID 54602431
(2,5-dioxopyrrolidin-1-yl) 5-nitro-1H-pyrrole-2-carboxylate
CID 166130159
(2-oxopyrrolidin-1-yl) 4-nitrobenzoate
CID 19909901
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(2,5-dioxopyrrol-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylate
CID 87060750
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
3-nitro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168710412

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid (CID 142632601) is 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)ON2C(=O)CCC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid?
The InChIKey is INJKEOJWENMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O8/c15-9-1-2-10(16)13(9)22-12(19)7-3-6(11(17)18)4-8(5-7)14(20)21/h3-5H,1-2H2,(H,17,18).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid?
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid has a molecular weight of 308.20 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid is sourced from PubChem (CID 142632601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).