4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid

C14H16N2O4 — CID 119026976

IUPAC4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid
SMILESCCOc1ccc2nc(CCCC(=O)O)c[n+]([O-])c2c1
InChIInChI=1S/C14H16N2O4/c1-2-20-11-6-7-12-13(8-11)16(19)9-10(15-12)4-3-5-14(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyADIQZFIGFGRUKG-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.67
Rot. Bonds6

About 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid

4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid (PubChem CID 119026976) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid
PubChem CID119026976
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid
SMILESCCOc1ccc2nc(CCCC(=O)O)c[n+]([O-])c2c1
InChIInChI=1S/C14H16N2O4/c1-2-20-11-6-7-12-13(8-11)16(19)9-10(15-12)4-3-5-14(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyADIQZFIGFGRUKG-UHFFFAOYSA-N
XLogP1.67
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.67
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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Related Compounds

4-(6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)-3,3-dimethylbutanoic acid
CID 665203
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
4-(5-ethoxy-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
CID 82334654
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid
CID 82334652
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
(5S)-5-amino-5-(2,4-diethoxyphenyl)pentanoic acid
CID 165348822

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid?
The IUPAC name of 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid (CID 119026976) is 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid?
The canonical SMILES for 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid is CCOc1ccc2nc(CCCC(=O)O)c[n+]([O-])c2c1.
What is the InChIKey of 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid?
The InChIKey is ADIQZFIGFGRUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-20-11-6-7-12-13(8-11)16(19)9-10(15-12)4-3-5-14(17)18/h6-9H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid?
4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid is sourced from PubChem (CID 119026976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).