5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

C12H13N3O — CID 11447233

IUPAC5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILESCC1=[N+]([O-])c2ccccc2N2CCCN=C12
InChIInChI=1S/C12H13N3O/c1-9-12-13-7-4-8-14(12)10-5-2-3-6-11(10)15(9)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJWXWGCPIAOXATE-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.91
Rot. Bonds

About 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (PubChem CID 11447233) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
PubChem CID11447233
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILESCC1=[N+]([O-])c2ccccc2N2CCCN=C12
InChIInChI=1S/C12H13N3O/c1-9-12-13-7-4-8-14(12)10-5-2-3-6-11(10)15(9)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJWXWGCPIAOXATE-UHFFFAOYSA-N
XLogP1.91
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The IUPAC name of 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (CID 11447233) is 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is CC1=[N+]([O-])c2ccccc2N2CCCN=C12.
What is the InChIKey of 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The InChIKey is JWXWGCPIAOXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-12-13-7-4-8-14(12)10-5-2-3-6-11(10)15(9)16/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium has a molecular weight of 215.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 11447233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).