1-methylpyrrol-1-ium-2-one

C5H6NO+ — CID 68738709

IUPAC1-methylpyrrol-1-ium-2-one
SMILESC[N+]1=CC=CC1=O
InChIInChI=1S/C5H6NO/c1-6-4-2-3-5(6)7/h2-4H,1H3/q+1
InChIKeyLBCNAZDTYFISKA-UHFFFAOYSA-N
MW96.11 g/mol
LogP-0.20
Rot. Bonds

About 1-methylpyrrol-1-ium-2-one

1-methylpyrrol-1-ium-2-one (PubChem CID 68738709) has the molecular formula C5H6NO+ and a molecular weight of 96.11 g/mol. Its IUPAC name is 1-methylpyrrol-1-ium-2-one.

Molecular Properties

Compound Name1-methylpyrrol-1-ium-2-one
PubChem CID68738709
Molecular FormulaC5H6NO+
Molecular Weight96.11 g/mol
Exact Mass96.04
IUPAC Name1-methylpyrrol-1-ium-2-one
SMILESC[N+]1=CC=CC1=O
InChIInChI=1S/C5H6NO/c1-6-4-2-3-5(6)7/h2-4H,1H3/q+1
InChIKeyLBCNAZDTYFISKA-UHFFFAOYSA-N
XLogP-0.20
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.11
LogP ≤ 5-0.20
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 1-methylpyrrol-1-ium-2-one?
The IUPAC name of 1-methylpyrrol-1-ium-2-one (CID 68738709) is 1-methylpyrrol-1-ium-2-one.
What is the SMILES notation for 1-methylpyrrol-1-ium-2-one?
The canonical SMILES for 1-methylpyrrol-1-ium-2-one is C[N+]1=CC=CC1=O.
What is the InChIKey of 1-methylpyrrol-1-ium-2-one?
The InChIKey is LBCNAZDTYFISKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO/c1-6-4-2-3-5(6)7/h2-4H,1H3/q+1.
What are the key properties of 1-methylpyrrol-1-ium-2-one?
1-methylpyrrol-1-ium-2-one has a molecular weight of 96.11 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrol-1-ium-2-one is sourced from PubChem (CID 68738709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).