5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium

C9H17NO — CID 71374459

IUPAC5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCCC1=[N+]([O-])C(C)(C)C(C)C1
InChIInChI=1S/C9H17NO/c1-5-8-6-7(2)9(3,4)10(8)11/h7H,5-6H2,1-4H3
InChIKeyQVMMEDOBCFNIEN-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.17
Rot. Bonds1

About 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium

5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium (PubChem CID 71374459) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium
PubChem CID71374459
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCCC1=[N+]([O-])C(C)(C)C(C)C1
InChIInChI=1S/C9H17NO/c1-5-8-6-7(2)9(3,4)10(8)11/h7H,5-6H2,1-4H3
InChIKeyQVMMEDOBCFNIEN-UHFFFAOYSA-N
XLogP2.17
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium?
The IUPAC name of 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium (CID 71374459) is 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium is CCC1=[N+]([O-])C(C)(C)C(C)C1.
What is the InChIKey of 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium?
The InChIKey is QVMMEDOBCFNIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-8-6-7(2)9(3,4)10(8)11/h7H,5-6H2,1-4H3.
What are the key properties of 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium?
5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium has a molecular weight of 155.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2,3-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71374459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).