(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate

C11H8N4O9 — CID 71440448

IUPAC(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate
SMILESO=C1CCC(C(=O)Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])N1
InChIInChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16)
InChIKeyOHQGNVGQELARTB-UHFFFAOYSA-N
MW340.20 g/mol
LogP0.60
Rot. Bonds5

About (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate

(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate (PubChem CID 71440448) has the molecular formula C11H8N4O9 and a molecular weight of 340.20 g/mol. Its IUPAC name is (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate
PubChem CID71440448
Molecular FormulaC11H8N4O9
Molecular Weight340.20 g/mol
Exact Mass340.03
IUPAC Name(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate
SMILESO=C1CCC(C(=O)Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])N1
InChIInChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16)
InChIKeyOHQGNVGQELARTB-UHFFFAOYSA-N
XLogP0.60
TPSA184.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3930220
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 7811577
[2-(3-nitrophenyl)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 124630921
(4-hydroxyphenyl) 5-oxopyrrolidine-2-carboxylate
CID 18372043
(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
CID 15788336
4-nitro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 63110780
[(2S)-5-oxopyrrolidine-2-carbonyl]oxymethyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 66848985
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate (CID 71440448) is (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate is O=C1CCC(C(=O)Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])N1.
What is the InChIKey of (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate?
The InChIKey is OHQGNVGQELARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16).
What are the key properties of (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate?
(2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate has a molecular weight of 340.20 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trinitrophenyl) 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 71440448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).