5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole

C11H18N2O4 — CID 22946439

IUPAC5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole
SMILESCOOCc1c([N+](=O)[O-])cc(C(C)(C)C)n1C
InChIInChI=1S/C11H18N2O4/c1-11(2,3)10-6-8(13(14)15)9(12(10)4)7-17-16-5/h6H,7H2,1-5H3
InChIKeyMNZNDPOOERMYJE-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.31
Rot. Bonds4

About 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole

5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole (PubChem CID 22946439) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole
PubChem CID22946439
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole
SMILESCOOCc1c([N+](=O)[O-])cc(C(C)(C)C)n1C
InChIInChI=1S/C11H18N2O4/c1-11(2,3)10-6-8(13(14)15)9(12(10)4)7-17-16-5/h6H,7H2,1-5H3
InChIKeyMNZNDPOOERMYJE-UHFFFAOYSA-N
XLogP2.31
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole?
The IUPAC name of 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole (CID 22946439) is 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole is COOCc1c([N+](=O)[O-])cc(C(C)(C)C)n1C.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole?
The InChIKey is MNZNDPOOERMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,3)10-6-8(13(14)15)9(12(10)4)7-17-16-5/h6H,7H2,1-5H3.
What are the key properties of 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole?
5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole has a molecular weight of 242.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(methylperoxymethyl)-3-nitropyrrole is sourced from PubChem (CID 22946439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).