2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide

C17H20N2O2 — CID 2292139

IUPAC2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
SMILESCc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1
InChIInChI=1S/C17H20N2O2/c1-12-8-10-14(11-9-12)17-13(2)18(20)15-6-4-3-5-7-16(15)19(17)21/h8-11H,3-7H2,1-2H3
InChIKeyINSSVAHNLZBQMK-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.30
Rot. Bonds1

About 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide

2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (PubChem CID 2292139) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
PubChem CID2292139
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
SMILESCc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1
InChIInChI=1S/C17H20N2O2/c1-12-8-10-14(11-9-12)17-13(2)18(20)15-6-4-3-5-7-16(15)19(17)21/h8-11H,3-7H2,1-2H3
InChIKeyINSSVAHNLZBQMK-UHFFFAOYSA-N
XLogP3.30
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.30
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 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The IUPAC name of 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (CID 2292139) is 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The InChIKey is INSSVAHNLZBQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-8-10-14(11-9-12)17-13(2)18(20)15-6-4-3-5-7-16(15)19(17)21/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide has a molecular weight of 284.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is sourced from PubChem (CID 2292139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).