5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole

C10H16N2O4 — CID 22946446

IUPAC5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole
SMILESCOOCc1[nH]c(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N2O4/c1-10(2,3)9-5-8(12(13)14)7(11-9)6-16-15-4/h5,11H,6H2,1-4H3
InChIKeyPIKFUZPOKVNHRN-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.30
Rot. Bonds4

About 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole

5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole (PubChem CID 22946446) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole
PubChem CID22946446
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole
SMILESCOOCc1[nH]c(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N2O4/c1-10(2,3)9-5-8(12(13)14)7(11-9)6-16-15-4/h5,11H,6H2,1-4H3
InChIKeyPIKFUZPOKVNHRN-UHFFFAOYSA-N
XLogP2.30
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(methylperoxymethyl)-3-nitro-1H-pyrrole?
The IUPAC name of 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole (CID 22946446) is 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole?
The canonical SMILES for 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole is COOCc1[nH]c(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole?
The InChIKey is PIKFUZPOKVNHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,3)9-5-8(12(13)14)7(11-9)6-16-15-4/h5,11H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole?
5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole has a molecular weight of 228.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(methylperoxymethyl)-3-nitro-1H-pyrrole is sourced from PubChem (CID 22946446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).