8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one

C13H13N3O3 — CID 11207656

IUPAC8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=Cc1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-8(2)6-10-12(16(18)19)13(17)15-5-4-9(3)7-11(15)14-10/h4-7H,1-3H3
InChIKeyHQKBQMCLCRKGMA-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.33
Rot. Bonds2

About 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one

8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 11207656) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID11207656
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=Cc1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-8(2)6-10-12(16(18)19)13(17)15-5-4-9(3)7-11(15)14-10/h4-7H,1-3H3
InChIKeyHQKBQMCLCRKGMA-UHFFFAOYSA-N
XLogP2.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 11207656) is 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one is CC(C)=Cc1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HQKBQMCLCRKGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8(2)6-10-12(16(18)19)13(17)15-5-4-9(3)7-11(15)14-10/h4-7H,1-3H3.
What are the key properties of 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 259.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(2-methylprop-1-enyl)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 11207656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).