2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

C14H7Cl2N3O4 — CID 55522452

IUPAC2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)nc2ccccn12
InChIInChI=1S/C14H7Cl2N3O4/c15-8-5-9(16)7-10(6-8)23-13-12(19(21)22)14(20)18-4-2-1-3-11(18)17-13/h1-7H
InChIKeyJKROQPGWSMZYRG-UHFFFAOYSA-N
MW352.13 g/mol
LogP3.70
Rot. Bonds3

About 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 55522452) has the molecular formula C14H7Cl2N3O4 and a molecular weight of 352.13 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID55522452
Molecular FormulaC14H7Cl2N3O4
Molecular Weight352.13 g/mol
Exact Mass350.98
IUPAC Name2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)nc2ccccn12
InChIInChI=1S/C14H7Cl2N3O4/c15-8-5-9(16)7-10(6-8)23-13-12(19(21)22)14(20)18-4-2-1-3-11(18)17-13/h1-7H
InChIKeyJKROQPGWSMZYRG-UHFFFAOYSA-N
XLogP3.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 53.70
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-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 55522452) is 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)nc2ccccn12.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JKROQPGWSMZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3O4/c15-8-5-9(16)7-10(6-8)23-13-12(19(21)22)14(20)18-4-2-1-3-11(18)17-13/h1-7H.
What are the key properties of 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 352.13 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55522452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).