1-oxido-1-phenylpyrrolidin-1-ium

C10H13NO — CID 20535655

IUPAC1-oxido-1-phenylpyrrolidin-1-ium
SMILES[O-][N+]1(c2ccccc2)CCCC1
InChIInChI=1S/C10H13NO/c12-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyWTCZVVMQLPEPNT-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.29
Rot. Bonds1

About 1-oxido-1-phenylpyrrolidin-1-ium

1-oxido-1-phenylpyrrolidin-1-ium (PubChem CID 20535655) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-oxido-1-phenylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-oxido-1-phenylpyrrolidin-1-ium
PubChem CID20535655
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-oxido-1-phenylpyrrolidin-1-ium
SMILES[O-][N+]1(c2ccccc2)CCCC1
InChIInChI=1S/C10H13NO/c12-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyWTCZVVMQLPEPNT-UHFFFAOYSA-N
XLogP2.29
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-1-phenylpyrrolidin-1-ium?
The IUPAC name of 1-oxido-1-phenylpyrrolidin-1-ium (CID 20535655) is 1-oxido-1-phenylpyrrolidin-1-ium.
What is the SMILES notation for 1-oxido-1-phenylpyrrolidin-1-ium?
The canonical SMILES for 1-oxido-1-phenylpyrrolidin-1-ium is [O-][N+]1(c2ccccc2)CCCC1.
What is the InChIKey of 1-oxido-1-phenylpyrrolidin-1-ium?
The InChIKey is WTCZVVMQLPEPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c12-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 1-oxido-1-phenylpyrrolidin-1-ium?
1-oxido-1-phenylpyrrolidin-1-ium has a molecular weight of 163.22 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-phenylpyrrolidin-1-ium is sourced from PubChem (CID 20535655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).