1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one

C12H15ClN3O2+ — CID 57272668

IUPAC1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one
SMILESCCC[n+]1cc[nH]c1-c1c(C)cc(=O)n(Cl)c1O
InChIInChI=1S/C12H14ClN3O2/c1-3-5-15-6-4-14-11(15)10-8(2)7-9(17)16(13)12(10)18/h4,6-7H,3,5H2,1-2H3,(H,14,17,18)/p+1
InChIKeyAFSJPWZTNKIIHF-UHFFFAOYSA-O
MW268.72 g/mol
LogP1.56
Rot. Bonds3

About 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one

1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one (PubChem CID 57272668) has the molecular formula C12H15ClN3O2+ and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one
PubChem CID57272668
Molecular FormulaC12H15ClN3O2+
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one
SMILESCCC[n+]1cc[nH]c1-c1c(C)cc(=O)n(Cl)c1O
InChIInChI=1S/C12H14ClN3O2/c1-3-5-15-6-4-14-11(15)10-8(2)7-9(17)16(13)12(10)18/h4,6-7H,3,5H2,1-2H3,(H,14,17,18)/p+1
InChIKeyAFSJPWZTNKIIHF-UHFFFAOYSA-O
XLogP1.56
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.56
H-Bond Donors ≤ 52
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
1-(1H-imidazol-2-yl)-5-methylpyridin-2-one
CID 10176340
6-hydroxy-4-methyl-5-(3-methylimidazol-3-ium-1-yl)-1H-pyridin-2-one
CID 22948005
6-(dimethylamino)-2-methylhex-2-enamide;2-ethenyl-1H-imidazole
CID 67763538
6-(1H-imidazol-2-yl)indol-2-one
CID 69915948
5-(1H-imidazol-2-yl)-1-(1-methylidene-2H-pyridin-1-ium-4-yl)pyridin-2-one
CID 91119081
5-(5-Chloro-1H-imidazol-2-yl)-1,3-dimethyl-2(1h)-pyridinone
CID 134306047
5-(1H-imidazol-2-yl)-1H-pyridin-2-one
CID 135978019
(E)-4-hydroxy-3-(1H-imidazol-2-yl)pent-3-en-2-one
CID 136145373
5-(1-methylimidazol-2-yl)-1H-pyridin-2-one
CID 136170873
3-methyl-5-(1-propylimidazol-2-yl)-1H-pyridin-2-one
CID 136328736
5-(1-ethylimidazol-2-yl)-3-methyl-1H-pyridin-2-one
CID 136328748

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one?
The IUPAC name of 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one (CID 57272668) is 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one.
What is the SMILES notation for 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one?
The canonical SMILES for 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one is CCC[n+]1cc[nH]c1-c1c(C)cc(=O)n(Cl)c1O.
What is the InChIKey of 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one?
The InChIKey is AFSJPWZTNKIIHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14ClN3O2/c1-3-5-15-6-4-14-11(15)10-8(2)7-9(17)16(13)12(10)18/h4,6-7H,3,5H2,1-2H3,(H,14,17,18)/p+1.
What are the key properties of 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one?
1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one has a molecular weight of 268.72 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-hydroxy-4-methyl-5-(3-propyl-1H-imidazol-3-ium-2-yl)pyridin-2-one is sourced from PubChem (CID 57272668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).