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

C15H18N2O3 — CID 2289132

IUPAC2-methyl-3-(5-methylfuran-2-yl)-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)o1
InChIInChI=1S/C15H18N2O3/c1-10-8-9-14(20-10)15-11(2)16(18)12-6-4-3-5-7-13(12)17(15)19/h8-9H,3-7H2,1-2H3
InChIKeyQHPDLVQJKIVETO-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.89
Rot. Bonds1

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

2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (PubChem CID 2289132) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.

Molecular Properties

Compound Name2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
PubChem CID2289132
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-methyl-3-(5-methylfuran-2-yl)-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)o1
InChIInChI=1S/C15H18N2O3/c1-10-8-9-14(20-10)15-11(2)16(18)12-6-4-3-5-7-13(12)17(15)19/h8-9H,3-7H2,1-2H3
InChIKeyQHPDLVQJKIVETO-UHFFFAOYSA-N
XLogP2.89
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.89
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 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The IUPAC name of 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (CID 2289132) is 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.
What is the SMILES notation for 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The canonical SMILES for 2-methyl-3-(5-methylfuran-2-yl)-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)o1.
What is the InChIKey of 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The InChIKey is QHPDLVQJKIVETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-8-9-14(20-10)15-11(2)16(18)12-6-4-3-5-7-13(12)17(15)19/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide has a molecular weight of 274.32 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methylfuran-2-yl)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is sourced from PubChem (CID 2289132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).