5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium

C12H15NOSe — CID 12015583

IUPAC5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC1=[N+]([O-])C(C[Se]c2ccccc2)CC1
InChIInChI=1S/C12H15NOSe/c1-10-7-8-11(13(10)14)9-15-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3
InChIKeyHCJKHOHOHATHJZ-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.57
Rot. Bonds3

About 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium

5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 12015583) has the molecular formula C12H15NOSe and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID12015583
Molecular FormulaC12H15NOSe
Molecular Weight268.22 g/mol
Exact Mass269.03
IUPAC Name5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC1=[N+]([O-])C(C[Se]c2ccccc2)CC1
InChIInChI=1S/C12H15NOSe/c1-10-7-8-11(13(10)14)9-15-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3
InChIKeyHCJKHOHOHATHJZ-UHFFFAOYSA-N
XLogP1.57
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium (CID 12015583) is 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium is CC1=[N+]([O-])C(C[Se]c2ccccc2)CC1.
What is the InChIKey of 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is HCJKHOHOHATHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOSe/c1-10-7-8-11(13(10)14)9-15-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3.
What are the key properties of 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium?
5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 268.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-oxido-2-(phenylselanylmethyl)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 12015583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).