(2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate

C11H10N4O9 — CID 155898975

IUPAC(2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate
SMILESO=C(OOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN1
InChIInChI=1S/C11H10N4O9/c16-11(7-2-1-3-12-7)24-23-10-8(14(19)20)4-6(13(17)18)5-9(10)15(21)22/h4-5,7,12H,1-3H2/t7-/m0/s1
InChIKeyCSDVWHMWRLMQQQ-ZETCQYMHSA-N
MW342.22 g/mol
LogP1.00
Rot. Bonds6

About (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate

(2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate (PubChem CID 155898975) has the molecular formula C11H10N4O9 and a molecular weight of 342.22 g/mol. Its IUPAC name is (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate.

Molecular Properties

Compound Name(2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate
PubChem CID155898975
Molecular FormulaC11H10N4O9
Molecular Weight342.22 g/mol
Exact Mass342.04
IUPAC Name(2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate
SMILESO=C(OOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN1
InChIInChI=1S/C11H10N4O9/c16-11(7-2-1-3-12-7)24-23-10-8(14(19)20)4-6(13(17)18)5-9(10)15(21)22/h4-5,7,12H,1-3H2/t7-/m0/s1
InChIKeyCSDVWHMWRLMQQQ-ZETCQYMHSA-N
XLogP1.00
TPSA176.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate?
The IUPAC name of (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate (CID 155898975) is (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate.
What is the SMILES notation for (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate?
The canonical SMILES for (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate is O=C(OOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCCN1.
What is the InChIKey of (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate?
The InChIKey is CSDVWHMWRLMQQQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10N4O9/c16-11(7-2-1-3-12-7)24-23-10-8(14(19)20)4-6(13(17)18)5-9(10)15(21)22/h4-5,7,12H,1-3H2/t7-/m0/s1.
What are the key properties of (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate?
(2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate has a molecular weight of 342.22 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trinitrophenyl) (2S)-pyrrolidine-2-carboperoxoate is sourced from PubChem (CID 155898975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).