1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide

C12H16BrNO — CID 140582432

IUPAC1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide
SMILESO=C(C[NH+]1CCCC1)c1ccccc1.[Br-]
InChIInChI=1S/C12H15NO.BrH/c14-12(10-13-8-4-5-9-13)11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10H2;1H
InChIKeySGWVWJPFWRQJJG-UHFFFAOYSA-N
MW270.17 g/mol
LogP-2.45
Rot. Bonds3

About 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide

1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide (PubChem CID 140582432) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide
PubChem CID140582432
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide
SMILESO=C(C[NH+]1CCCC1)c1ccccc1.[Br-]
InChIInChI=1S/C12H15NO.BrH/c14-12(10-13-8-4-5-9-13)11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10H2;1H
InChIKeySGWVWJPFWRQJJG-UHFFFAOYSA-N
XLogP-2.45
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 5-2.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide (CID 140582432) is 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide is O=C(C[NH+]1CCCC1)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide?
The InChIKey is SGWVWJPFWRQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.BrH/c14-12(10-13-8-4-5-9-13)11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10H2;1H.
What are the key properties of 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide?
1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide has a molecular weight of 270.17 g/mol, XLogP of -2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 140582432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).