3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate

C10H8ClN3O4 — CID 613190

IUPAC3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate
SMILESC[n+]1c([O-])c(C(=O)CCl)n2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8ClN3O4/c1-12-8-3-2-6(14(17)18)5-13(8)9(10(12)16)7(15)4-11/h2-3,5H,4H2,1H3
InChIKeyHVZYKUSZUSDIRD-UHFFFAOYSA-N
MW269.64 g/mol
LogP0.17
Rot. Bonds3

About 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate

3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 613190) has the molecular formula C10H8ClN3O4 and a molecular weight of 269.64 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID613190
Molecular FormulaC10H8ClN3O4
Molecular Weight269.64 g/mol
Exact Mass269.02
IUPAC Name3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate
SMILESC[n+]1c([O-])c(C(=O)CCl)n2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H8ClN3O4/c1-12-8-3-2-6(14(17)18)5-13(8)9(10(12)16)7(15)4-11/h2-3,5H,4H2,1H3
InChIKeyHVZYKUSZUSDIRD-UHFFFAOYSA-N
XLogP0.17
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide
CID 163333090
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
2-chloro-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 93192486
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-methyl-6-nitroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 12872601
2-(5-chloro-2-hydroxyphenyl)-1-(4-nitrophenyl)ethanone
CID 157380629
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 107809547
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate (CID 613190) is 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate is C[n+]1c([O-])c(C(=O)CCl)n2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is HVZYKUSZUSDIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4/c1-12-8-3-2-6(14(17)18)5-13(8)9(10(12)16)7(15)4-11/h2-3,5H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate?
3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 269.64 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 613190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).