3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide

C17H15N3O3 — CID 504716

IUPAC3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide
SMILESCc1ccc2c(c1)[n+](=O)c(C(=O)Nc1ccccc1)c(C)n2[O-]
InChIInChI=1S/C17H15N3O3/c1-11-8-9-14-15(10-11)20(23)16(12(2)19(14)22)17(21)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,21)
InChIKeyYPBUGDRZGTYIPT-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.77
Rot. Bonds2

About 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide

3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide (PubChem CID 504716) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide
PubChem CID504716
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide
SMILESCc1ccc2c(c1)[n+](=O)c(C(=O)Nc1ccccc1)c(C)n2[O-]
InChIInChI=1S/C17H15N3O3/c1-11-8-9-14-15(10-11)20(23)16(12(2)19(14)22)17(21)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,21)
InChIKeyYPBUGDRZGTYIPT-UHFFFAOYSA-N
XLogP2.77
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide?
The IUPAC name of 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide (CID 504716) is 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide is Cc1ccc2c(c1)[n+](=O)c(C(=O)Nc1ccccc1)c(C)n2[O-].
What is the InChIKey of 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide?
The InChIKey is YPBUGDRZGTYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-8-9-14-15(10-11)20(23)16(12(2)19(14)22)17(21)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,21).
What are the key properties of 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide?
3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide has a molecular weight of 309.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 504716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).