2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

C14H8FN3O4 — CID 46633309

IUPAC2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2ccc(F)cc2)nc2ccccn12
InChIInChI=1S/C14H8FN3O4/c15-9-4-6-10(7-5-9)22-13-12(18(20)21)14(19)17-8-2-1-3-11(17)16-13/h1-8H
InChIKeyRJTDMXPTRGMCNC-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.53
Rot. Bonds3

About 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46633309) has the molecular formula C14H8FN3O4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46633309
Molecular FormulaC14H8FN3O4
Molecular Weight301.23 g/mol
Exact Mass301.05
IUPAC Name2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2ccc(F)cc2)nc2ccccn12
InChIInChI=1S/C14H8FN3O4/c15-9-4-6-10(7-5-9)22-13-12(18(20)21)14(19)17-8-2-1-3-11(17)16-13/h1-8H
InChIKeyRJTDMXPTRGMCNC-UHFFFAOYSA-N
XLogP2.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46633309) is 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(Oc2ccc(F)cc2)nc2ccccn12.
What is the InChIKey of 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RJTDMXPTRGMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O4/c15-9-4-6-10(7-5-9)22-13-12(18(20)21)14(19)17-8-2-1-3-11(17)16-13/h1-8H.
What are the key properties of 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 301.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46633309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).