9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid

C16H12N4O5 — CID 58357430

IUPAC9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1cccn2c(=O)c(C(=O)O)c(Nc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H12N4O5/c1-9-4-3-7-19-14(9)18-13(12(15(19)21)16(22)23)17-10-5-2-6-11(8-10)20(24)25/h2-8,17H,1H3,(H,22,23)
InChIKeyZJCYNRHKEQDBGB-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.35
Rot. Bonds4

About 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid

9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 58357430) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID58357430
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1cccn2c(=O)c(C(=O)O)c(Nc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H12N4O5/c1-9-4-3-7-19-14(9)18-13(12(15(19)21)16(22)23)17-10-5-2-6-11(8-10)20(24)25/h2-8,17H,1H3,(H,22,23)
InChIKeyZJCYNRHKEQDBGB-UHFFFAOYSA-N
XLogP2.35
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid (CID 58357430) is 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid is Cc1cccn2c(=O)c(C(=O)O)c(Nc3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZJCYNRHKEQDBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c1-9-4-3-7-19-14(9)18-13(12(15(19)21)16(22)23)17-10-5-2-6-11(8-10)20(24)25/h2-8,17H,1H3,(H,22,23).
What are the key properties of 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 58357430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).