4-benzyl-1H-quinoxalin-4-ium-2-one

C15H13N2O+ — CID 154722376

IUPAC4-benzyl-1H-quinoxalin-4-ium-2-one
SMILESO=c1c[n+](Cc2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C15H12N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9,11H,10H2/p+1
InChIKeyGWFHGHGJRZCEJU-UHFFFAOYSA-O
MW237.28 g/mol
LogP1.86
Rot. Bonds2

About 4-benzyl-1H-quinoxalin-4-ium-2-one

4-benzyl-1H-quinoxalin-4-ium-2-one (PubChem CID 154722376) has the molecular formula C15H13N2O+ and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-benzyl-1H-quinoxalin-4-ium-2-one.

Molecular Properties

Compound Name4-benzyl-1H-quinoxalin-4-ium-2-one
PubChem CID154722376
Molecular FormulaC15H13N2O+
Molecular Weight237.28 g/mol
Exact Mass237.10
IUPAC Name4-benzyl-1H-quinoxalin-4-ium-2-one
SMILESO=c1c[n+](Cc2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C15H12N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9,11H,10H2/p+1
InChIKeyGWFHGHGJRZCEJU-UHFFFAOYSA-O
XLogP1.86
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1H-quinoxalin-4-ium-2-one?
The IUPAC name of 4-benzyl-1H-quinoxalin-4-ium-2-one (CID 154722376) is 4-benzyl-1H-quinoxalin-4-ium-2-one.
What is the SMILES notation for 4-benzyl-1H-quinoxalin-4-ium-2-one?
The canonical SMILES for 4-benzyl-1H-quinoxalin-4-ium-2-one is O=c1c[n+](Cc2ccccc2)c2ccccc2[nH]1.
What is the InChIKey of 4-benzyl-1H-quinoxalin-4-ium-2-one?
The InChIKey is GWFHGHGJRZCEJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9,11H,10H2/p+1.
What are the key properties of 4-benzyl-1H-quinoxalin-4-ium-2-one?
4-benzyl-1H-quinoxalin-4-ium-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1H-quinoxalin-4-ium-2-one is sourced from PubChem (CID 154722376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).