5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one

C14H13N4O+ — CID 91119081

IUPAC5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one
SMILESC=[N+]1C=CC(n2cc(-c3ncc[nH]3)ccc2=O)=CC1
InChIInChI=1S/C14H13N4O/c1-17-8-4-12(5-9-17)18-10-11(2-3-13(18)19)14-15-6-7-16-14/h2-8,10H,1,9H2,(H,15,16)/q+1
InChIKeySXSCWAOKTKASSB-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.32
Rot. Bonds2

About 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one

5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one (PubChem CID 91119081) has the molecular formula C14H13N4O+ and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one.

Molecular Properties

Compound Name5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one
PubChem CID91119081
Molecular FormulaC14H13N4O+
Molecular Weight253.28 g/mol
Exact Mass253.11
IUPAC Name5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one
SMILESC=[N+]1C=CC(n2cc(-c3ncc[nH]3)ccc2=O)=CC1
InChIInChI=1S/C14H13N4O/c1-17-8-4-12(5-9-17)18-10-11(2-3-13(18)19)14-15-6-7-16-14/h2-8,10H,1,9H2,(H,15,16)/q+1
InChIKeySXSCWAOKTKASSB-UHFFFAOYSA-N
XLogP1.32
TPSA53.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-imidazol-2-yl)-1,3-dimethyl-2(1h)-pyridinone
CID 134306034
N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1H-imidazole-2-carboxamide
CID 56759969
[1-(3-imidazolylpropyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyri dino[1,2-a]pyrimidin-3-yl)]-N-prop-2-enylcarboxamide
CID 3152469
1-[3-(1H-imidazol-1-yl)propyl]-2-imino-N,10-dimethyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 1080219
N-(6-hydroxynicotinyl)-imidazole
CID 69980218
N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 77090531
6-methyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
CID 77094489
1-ethyl-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
CID 122562819
N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxo-1H-pyridine-4-carboxamide
CID 132304801
6-[2-(1H,1'H-2,2'-biimidazol-1-yl)ethyl]-2-methylpyrimidin-4-ol
CID 136232454
1-(1H-imidazol-5-yl)-5-(trifluoromethyl)pyridin-2-one
CID 25094296
3-[3-(1H-imidazol-1-yl)propyl]-1-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]urea
CID 47492766

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one?
The IUPAC name of 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one (CID 91119081) is 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one.
What is the SMILES notation for 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one?
The canonical SMILES for 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one is C=[N+]1C=CC(n2cc(-c3ncc[nH]3)ccc2=O)=CC1.
What is the InChIKey of 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one?
The InChIKey is SXSCWAOKTKASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4O/c1-17-8-4-12(5-9-17)18-10-11(2-3-13(18)19)14-15-6-7-16-14/h2-8,10H,1,9H2,(H,15,16)/q+1.
What are the key properties of 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one?
5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one has a molecular weight of 253.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one is sourced from PubChem (CID 91119081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).