(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione

C12H8N2O6 — CID 98552878

IUPAC(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
SMILESCC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H8N2O6/c1-6(15)9-10(16)12(18)13(11(9)17)7-4-2-3-5-8(7)14(19)20/h2-5,9H,1H3/t9-/m1/s1
InChIKeyMIFSEPBEDWGESJ-SECBINFHSA-N
MW276.20 g/mol
LogP0.24
Rot. Bonds3

About (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione

(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione (PubChem CID 98552878) has the molecular formula C12H8N2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
PubChem CID98552878
Molecular FormulaC12H8N2O6
Molecular Weight276.20 g/mol
Exact Mass276.04
IUPAC Name(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
SMILESCC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H8N2O6/c1-6(15)9-10(16)12(18)13(11(9)17)7-4-2-3-5-8(7)14(19)20/h2-5,9H,1H3/t9-/m1/s1
InChIKeyMIFSEPBEDWGESJ-SECBINFHSA-N
XLogP0.24
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione
CID 98392639
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
(1S,2S,6R,7S)-4-(2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126377255
[(3S)-1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7336292
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120090
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 130450296
(3S)-3-amino-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 7336293
3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione
CID 163361599
3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827049

Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione?
The IUPAC name of (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione (CID 98552878) is (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione.
What is the SMILES notation for (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione?
The canonical SMILES for (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione is CC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione?
The InChIKey is MIFSEPBEDWGESJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H8N2O6/c1-6(15)9-10(16)12(18)13(11(9)17)7-4-2-3-5-8(7)14(19)20/h2-5,9H,1H3/t9-/m1/s1.
What are the key properties of (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione?
(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione has a molecular weight of 276.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione is sourced from PubChem (CID 98552878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).