4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid

C15H18N2O4 — CID 665203

IUPAC4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid
SMILESCOc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1
InChIInChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyFCAOOSMLUZTAOT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.92
Rot. Bonds5

About 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid

4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 665203) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid
PubChem CID665203
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid
SMILESCOc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1
InChIInChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKeyFCAOOSMLUZTAOT-UHFFFAOYSA-N
XLogP1.92
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.92
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 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid (CID 665203) is 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid is COc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1.
What is the InChIKey of 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is FCAOOSMLUZTAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid?
4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 665203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).