3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate

C9H6ClNO3 — CID 3256385

IUPAC3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
SMILESO=C(CCl)c1c([O-])oc2cccc[n+]12
InChIInChI=1S/C9H6ClNO3/c10-5-6(12)8-9(13)14-7-3-1-2-4-11(7)8/h1-4H,5H2
InChIKeyKIAJNEBRQSZUQR-UHFFFAOYSA-N
MW211.60 g/mol
LogP0.51
Rot. Bonds2

About 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate

3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate (PubChem CID 3256385) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate.

Molecular Properties

Compound Name3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
PubChem CID3256385
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
SMILESO=C(CCl)c1c([O-])oc2cccc[n+]12
InChIInChI=1S/C9H6ClNO3/c10-5-6(12)8-9(13)14-7-3-1-2-4-11(7)8/h1-4H,5H2
InChIKeyKIAJNEBRQSZUQR-UHFFFAOYSA-N
XLogP0.51
TPSA57.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
CID 30116271
benzene-1,2-diol;2-chloroacetyl chloride
CID 160709908
2-chloroacetyl chloride;1,2-dichlorobenzene
CID 174927592
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21408998
2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone
CID 162640058
2-chloroacetic acid;triphenylphosphane
CID 158594327
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
CID 82309091
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide
CID 171375375
2-(2-chloroacetyl)thiobenzaldehyde
CID 54082959

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
The IUPAC name of 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate (CID 3256385) is 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate.
What is the SMILES notation for 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
The canonical SMILES for 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate is O=C(CCl)c1c([O-])oc2cccc[n+]12.
What is the InChIKey of 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
The InChIKey is KIAJNEBRQSZUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-5-6(12)8-9(13)14-7-3-1-2-4-11(7)8/h1-4H,5H2.
What are the key properties of 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate has a molecular weight of 211.60 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate is sourced from PubChem (CID 3256385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).