ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate

C19H16FN3O6 — CID 130320188

IUPACethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(-c2ccc(-c3c(C)noc3C)cc2F)c[n+]1[O-]
InChIInChI=1S/C19H16FN3O6/c1-4-28-19(24)17-8-16(23(26)27)14(9-22(17)25)13-6-5-12(7-15(13)20)18-10(2)21-29-11(18)3/h5-9H,4H2,1-3H3
InChIKeyYHJMWLYOYGTSIE-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.48
Rot. Bonds5

About ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate

ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 130320188) has the molecular formula C19H16FN3O6 and a molecular weight of 401.35 g/mol. Its IUPAC name is ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID130320188
Molecular FormulaC19H16FN3O6
Molecular Weight401.35 g/mol
Exact Mass401.10
IUPAC Nameethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(-c2ccc(-c3c(C)noc3C)cc2F)c[n+]1[O-]
InChIInChI=1S/C19H16FN3O6/c1-4-28-19(24)17-8-16(23(26)27)14(9-22(17)25)13-6-5-12(7-15(13)20)18-10(2)21-29-11(18)3/h5-9H,4H2,1-3H3
InChIKeyYHJMWLYOYGTSIE-UHFFFAOYSA-N
XLogP3.48
TPSA122.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate (CID 130320188) is ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(-c2ccc(-c3c(C)noc3C)cc2F)c[n+]1[O-].
What is the InChIKey of ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is YHJMWLYOYGTSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O6/c1-4-28-19(24)17-8-16(23(26)27)14(9-22(17)25)13-6-5-12(7-15(13)20)18-10(2)21-29-11(18)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate?
ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 401.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 130320188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).