2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium

C13H17NO — CID 1483199

IUPAC2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C(C)(C)CC2)cc1
InChIInChI=1S/C13H17NO/c1-10-4-6-11(7-5-10)12-8-9-13(2,3)14(12)15/h4-7H,8-9H2,1-3H3
InChIKeyXMULYVJHJIJZPZ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.87
Rot. Bonds1

About 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium

2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium (PubChem CID 1483199) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium
PubChem CID1483199
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C(C)(C)CC2)cc1
InChIInChI=1S/C13H17NO/c1-10-4-6-11(7-5-10)12-8-9-13(2,3)14(12)15/h4-7H,8-9H2,1-3H3
InChIKeyXMULYVJHJIJZPZ-UHFFFAOYSA-N
XLogP2.87
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.87
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 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium (CID 1483199) is 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium is Cc1ccc(C2=[N+]([O-])C(C)(C)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium?
The InChIKey is XMULYVJHJIJZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-4-6-11(7-5-10)12-8-9-13(2,3)14(12)15/h4-7H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium?
2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium has a molecular weight of 203.28 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylphenyl)-1-oxido-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 1483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).