(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione

C12H7N3O8 — CID 98392639

IUPAC(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione
SMILESCC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H7N3O8/c1-5(16)9-10(17)12(19)13(11(9)18)7-3-2-6(14(20)21)4-8(7)15(22)23/h2-4,9H,1H3/t9-/m0/s1
InChIKeyGDWGCHQDHZKFNW-VIFPVBQESA-N
MW321.20 g/mol
LogP0.15
Rot. Bonds4

About (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione

(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione (PubChem CID 98392639) has the molecular formula C12H7N3O8 and a molecular weight of 321.20 g/mol. Its IUPAC name is (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione
PubChem CID98392639
Molecular FormulaC12H7N3O8
Molecular Weight321.20 g/mol
Exact Mass321.02
IUPAC Name(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione
SMILESCC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H7N3O8/c1-5(16)9-10(17)12(19)13(11(9)18)7-3-2-6(14(20)21)4-8(7)15(22)23/h2-4,9H,1H3/t9-/m0/s1
InChIKeyGDWGCHQDHZKFNW-VIFPVBQESA-N
XLogP0.15
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98552878
(4R)-4-acetyl-1-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98392481
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
(3aS,4S,7S,7aS)-4,7-dimethyl-2-(4-methyl-2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98067980
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
1-(2,4-dinitrophenyl)azocane
CID 9311675
dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate
CID 44887974

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione?
The IUPAC name of (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione (CID 98392639) is (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione.
What is the SMILES notation for (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione?
The canonical SMILES for (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione is CC(=O)[C@H]1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O.
What is the InChIKey of (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione?
The InChIKey is GDWGCHQDHZKFNW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H7N3O8/c1-5(16)9-10(17)12(19)13(11(9)18)7-3-2-6(14(20)21)4-8(7)15(22)23/h2-4,9H,1H3/t9-/m0/s1.
What are the key properties of (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione?
(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione has a molecular weight of 321.20 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione is sourced from PubChem (CID 98392639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).