1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

C17H14ClN3O2 — CID 25102386

IUPAC1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2/c1-23-13-6-7-14-15(10-13)21(22)20-9-8-19-16(17(14)20)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3
InChIKeySUVSCQDEDBCRTD-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.79
Rot. Bonds2

About 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 25102386) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID25102386
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O2/c1-23-13-6-7-14-15(10-13)21(22)20-9-8-19-16(17(14)20)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3
InChIKeySUVSCQDEDBCRTD-UHFFFAOYSA-N
XLogP2.79
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 25102386) is 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is SUVSCQDEDBCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-23-13-6-7-14-15(10-13)21(22)20-9-8-19-16(17(14)20)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 327.77 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 25102386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).