5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one

C10H13N2O+ — CID 71777594

IUPAC5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one
SMILESC[N+]1=C(c2ccc(=O)[nH]c2)CCC1
InChIInChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7H,2-3,6H2,1H3/p+1
InChIKeyOPKBIPWQEOKATF-UHFFFAOYSA-O
MW177.23 g/mol
LogP0.60
Rot. Bonds1

About 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one

5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one (PubChem CID 71777594) has the molecular formula C10H13N2O+ and a molecular weight of 177.23 g/mol. Its IUPAC name is 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one
PubChem CID71777594
Molecular FormulaC10H13N2O+
Molecular Weight177.23 g/mol
Exact Mass177.10
IUPAC Name5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one
SMILESC[N+]1=C(c2ccc(=O)[nH]c2)CCC1
InChIInChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7H,2-3,6H2,1H3/p+1
InChIKeyOPKBIPWQEOKATF-UHFFFAOYSA-O
XLogP0.60
TPSA35.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
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 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one?
The IUPAC name of 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one (CID 71777594) is 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one is C[N+]1=C(c2ccc(=O)[nH]c2)CCC1.
What is the InChIKey of 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one?
The InChIKey is OPKBIPWQEOKATF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7H,2-3,6H2,1H3/p+1.
What are the key properties of 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one?
5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one has a molecular weight of 177.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 71777594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).