1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one

C15H10FN3O4 — CID 71970701

IUPAC1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(Cc2ncc(-c3cccc(F)c3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O4/c16-11-3-1-2-10(6-11)14-7-17-15(23-14)9-18-5-4-13(20)12(8-18)19(21)22/h1-8H,9H2
InChIKeySDYAQLYAQKWDMT-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.60
Rot. Bonds4

About 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one

1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one (PubChem CID 71970701) has the molecular formula C15H10FN3O4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one
PubChem CID71970701
Molecular FormulaC15H10FN3O4
Molecular Weight315.26 g/mol
Exact Mass315.07
IUPAC Name1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(Cc2ncc(-c3cccc(F)c3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O4/c16-11-3-1-2-10(6-11)14-7-17-15(23-14)9-18-5-4-13(20)12(8-18)19(21)22/h1-8H,9H2
InChIKeySDYAQLYAQKWDMT-UHFFFAOYSA-N
XLogP2.60
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 71864980
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione
CID 35498151
N-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 54516373
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
3-[(3-nitro-4-oxo-1-pyridinyl)methyl]benzohydrazide
CID 82992768
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 35500675
(3S,4R)-3-[(2R)-1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129447297
1-fluoro-4-(3-fluorophenyl)-2-nitrobenzene
CID 46312637
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
CID 78789148
5-(4-chlorophenyl)-2-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1,3-oxazole
CID 16601584

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one (CID 71970701) is 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one is O=c1ccn(Cc2ncc(-c3cccc(F)c3)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one?
The InChIKey is SDYAQLYAQKWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4/c16-11-3-1-2-10(6-11)14-7-17-15(23-14)9-18-5-4-13(20)12(8-18)19(21)22/h1-8H,9H2.
What are the key properties of 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one?
1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one has a molecular weight of 315.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 71970701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).