8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid

C14H11N3O3 — CID 13190170

IUPAC8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1cc2ncc3ncc(C(=O)O)c(=O)n3c2cc1C
InChIInChI=1S/C14H11N3O3/c1-7-3-10-11(4-8(7)2)17-12(6-15-10)16-5-9(13(17)18)14(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyZNZKHCCSHVIVDH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.56
Rot. Bonds1

About 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid

8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 13190170) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID13190170
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1cc2ncc3ncc(C(=O)O)c(=O)n3c2cc1C
InChIInChI=1S/C14H11N3O3/c1-7-3-10-11(4-8(7)2)17-12(6-15-10)16-5-9(13(17)18)14(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyZNZKHCCSHVIVDH-UHFFFAOYSA-N
XLogP1.56
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid (CID 13190170) is 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid is Cc1cc2ncc3ncc(C(=O)O)c(=O)n3c2cc1C.
What is the InChIKey of 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is ZNZKHCCSHVIVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-7-3-10-11(4-8(7)2)17-12(6-15-10)16-5-9(13(17)18)14(19)20/h3-6H,1-2H3,(H,19,20).
What are the key properties of 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid?
8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-1-oxopyrimido[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 13190170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).