2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium

C9H17NO — CID 102270146

IUPAC2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCC(C)(C)C1(C)CCC=[N+]1[O-]
InChIInChI=1S/C9H17NO/c1-8(2,3)9(4)6-5-7-10(9)11/h7H,5-6H2,1-4H3
InChIKeyJDUFVAVVYSLOEB-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.17
Rot. Bonds

About 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium

2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium (PubChem CID 102270146) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
PubChem CID102270146
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCC(C)(C)C1(C)CCC=[N+]1[O-]
InChIInChI=1S/C9H17NO/c1-8(2,3)9(4)6-5-7-10(9)11/h7H,5-6H2,1-4H3
InChIKeyJDUFVAVVYSLOEB-UHFFFAOYSA-N
XLogP2.17
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium (CID 102270146) is 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium is CC(C)(C)C1(C)CCC=[N+]1[O-].
What is the InChIKey of 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
The InChIKey is JDUFVAVVYSLOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2,3)9(4)6-5-7-10(9)11/h7H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium?
2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium has a molecular weight of 155.24 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 102270146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).