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

C17H15N3O — CID 24979620

IUPAC1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1
InChIInChI=1S/C17H15N3O/c1-12-6-8-13(9-7-12)16-17-14-4-2-3-5-15(14)20(21)19(17)11-10-18-16/h2-9H,10-11H2,1H3
InChIKeyBYCKTLNQPSADHZ-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.43
Rot. Bonds1

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

1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 24979620) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID24979620
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1
InChIInChI=1S/C17H15N3O/c1-12-6-8-13(9-7-12)16-17-14-4-2-3-5-15(14)20(21)19(17)11-10-18-16/h2-9H,10-11H2,1H3
InChIKeyBYCKTLNQPSADHZ-UHFFFAOYSA-N
XLogP2.43
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.43
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-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 24979620) is 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is Cc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is BYCKTLNQPSADHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12-6-8-13(9-7-12)16-17-14-4-2-3-5-15(14)20(21)19(17)11-10-18-16/h2-9H,10-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 277.33 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 24979620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).