9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one

C9H7N3O4 — CID 534111

IUPAC9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(=O)n2ccc([N+](=O)[O-])c(O)c2n1
InChIInChI=1S/C9H7N3O4/c1-5-4-7(13)11-3-2-6(12(15)16)8(14)9(11)10-5/h2-4,14H,1H3
InChIKeyYACWMJDBGIHQCH-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.62
Rot. Bonds1

About 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one

9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 534111) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID534111
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(=O)n2ccc([N+](=O)[O-])c(O)c2n1
InChIInChI=1S/C9H7N3O4/c1-5-4-7(13)11-3-2-6(12(15)16)8(14)9(11)10-5/h2-4,14H,1H3
InChIKeyYACWMJDBGIHQCH-UHFFFAOYSA-N
XLogP0.62
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
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 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one (CID 534111) is 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one is Cc1cc(=O)n2ccc([N+](=O)[O-])c(O)c2n1.
What is the InChIKey of 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YACWMJDBGIHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-5-4-7(13)11-3-2-6(12(15)16)8(14)9(11)10-5/h2-4,14H,1H3.
What are the key properties of 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one?
9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 221.17 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-methyl-8-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 534111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).