5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

C17H14ClN3O — CID 11220659

IUPAC5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(c2ccc(Cl)cc2)C2=NCCCN2c2ccccc21
InChIInChI=1S/C17H14ClN3O/c18-13-8-6-12(7-9-13)16-17-19-10-3-11-20(17)14-4-1-2-5-15(14)21(16)22/h1-2,4-9H,3,10-11H2
InChIKeyYGFBOSBTDMXPEN-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.59
Rot. Bonds1

About 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (PubChem CID 11220659) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
PubChem CID11220659
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILES[O-][N+]1=C(c2ccc(Cl)cc2)C2=NCCCN2c2ccccc21
InChIInChI=1S/C17H14ClN3O/c18-13-8-6-12(7-9-13)16-17-19-10-3-11-20(17)14-4-1-2-5-15(14)21(16)22/h1-2,4-9H,3,10-11H2
InChIKeyYGFBOSBTDMXPEN-UHFFFAOYSA-N
XLogP3.59
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.59
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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Related Compounds

4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenyl-3H-1,5-benzodiazepine
CID 12440710
2-(4-chlorophenyl)-5-phenyl-1H-[1,2,4]triazino[4,3-a]quinoxaline
CID 399103
2-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-3H-1,5-benzodiazepine
CID 12440693
1H-Pyrimido[1,2-a]quinoxaline, 2,3-dihydro-5-phenyl-, 6-oxide
CID 11196683
5-(4-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 11347828
5-benzyl-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 12007500
5-phenyl-2,3-dihydro-1H-pyrimido[1,2-a]quinoxaline
CID 21862419
5-(2-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 44581888
5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
CID 44581889
5-benzyl-2-(2-chlorophenyl)-1H-[1,2,4]triazino[4,3-a]quinoxaline
CID 122191109
1,2-Dihydro-8-fluoro-4-phenylimidazo[1,2-a]quinoxaline 5-oxide
CID 13958607
7,8-Difluoro-5-oxido-4-phenyl-1,2-dihydroimidazo[1,2-a]quinoxalin-5-ium
CID 13958622

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The IUPAC name of 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (CID 11220659) is 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is [O-][N+]1=C(c2ccc(Cl)cc2)C2=NCCCN2c2ccccc21.
What is the InChIKey of 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The InChIKey is YGFBOSBTDMXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-13-8-6-12(7-9-13)16-17-19-10-3-11-20(17)14-4-1-2-5-15(14)21(16)22/h1-2,4-9H,3,10-11H2.
What are the key properties of 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium has a molecular weight of 311.77 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 11220659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).