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

C16H13N3O4 — CID 42885140

IUPAC2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4/c1-2-11-6-8-12(9-7-11)23-15-14(19(21)22)16(20)18-10-4-3-5-13(18)17-15/h3-10H,2H2,1H3
InChIKeyUKNNJQKMGCQOIX-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.96
Rot. Bonds4

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

2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 42885140) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID42885140
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4/c1-2-11-6-8-12(9-7-11)23-15-14(19(21)22)16(20)18-10-4-3-5-13(18)17-15/h3-10H,2H2,1H3
InChIKeyUKNNJQKMGCQOIX-UHFFFAOYSA-N
XLogP2.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.96
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-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 42885140) is 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is CCc1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UKNNJQKMGCQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-11-6-8-12(9-7-11)23-15-14(19(21)22)16(20)18-10-4-3-5-13(18)17-15/h3-10H,2H2,1H3.
What are the key properties of 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 311.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42885140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).