2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one

C15H11N3O4 — CID 51210428

IUPAC2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(COc2ccc([N+](=O)[O-])cc2)nc2ccccn12
InChIInChI=1S/C15H11N3O4/c19-15-9-11(16-14-3-1-2-8-17(14)15)10-22-13-6-4-12(5-7-13)18(20)21/h1-9H,10H2
InChIKeyOOPKULFTMIHAOD-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.18
Rot. Bonds4

About 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 51210428) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID51210428
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(COc2ccc([N+](=O)[O-])cc2)nc2ccccn12
InChIInChI=1S/C15H11N3O4/c19-15-9-11(16-14-3-1-2-8-17(14)15)10-22-13-6-4-12(5-7-13)18(20)21/h1-9H,10H2
InChIKeyOOPKULFTMIHAOD-UHFFFAOYSA-N
XLogP2.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.18
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-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 51210428) is 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(COc2ccc([N+](=O)[O-])cc2)nc2ccccn12.
What is the InChIKey of 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OOPKULFTMIHAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-15-9-11(16-14-3-1-2-8-17(14)15)10-22-13-6-4-12(5-7-13)18(20)21/h1-9H,10H2.
What are the key properties of 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 297.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51210428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).