1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

C16H12ClN3O — CID 24982649

IUPAC1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILES[O-][n+]1c2ccccc2c2n1CCN=C2c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-12-7-5-11(6-8-12)15-16-13-3-1-2-4-14(13)20(21)19(16)10-9-18-15/h1-8H,9-10H2
InChIKeyHHLLLTGIMABXJQ-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.78
Rot. Bonds1

About 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 24982649) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID24982649
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILES[O-][n+]1c2ccccc2c2n1CCN=C2c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-12-7-5-11(6-8-12)15-16-13-3-1-2-4-14(13)20(21)19(16)10-9-18-15/h1-8H,9-10H2
InChIKeyHHLLLTGIMABXJQ-UHFFFAOYSA-N
XLogP2.78
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 24982649) is 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is [O-][n+]1c2ccccc2c2n1CCN=C2c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is HHLLLTGIMABXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-12-7-5-11(6-8-12)15-16-13-3-1-2-4-14(13)20(21)19(16)10-9-18-15/h1-8H,9-10H2.
What are the key properties of 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 297.75 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 24982649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).