4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid

C12H12N2O4 — CID 19849120

IUPAC4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2[nH]c(=O)cnc2c1
InChIInChI=1S/C12H12N2O4/c15-11-7-13-10-6-8(3-4-9(10)14-11)18-5-1-2-12(16)17/h3-4,6-7H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyRBSJRPQJRKMCRT-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.17
Rot. Bonds5

About 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid

4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid (PubChem CID 19849120) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid
PubChem CID19849120
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2[nH]c(=O)cnc2c1
InChIInChI=1S/C12H12N2O4/c15-11-7-13-10-6-8(3-4-9(10)14-11)18-5-1-2-12(16)17/h3-4,6-7H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyRBSJRPQJRKMCRT-UHFFFAOYSA-N
XLogP1.17
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoate
CID 19849123
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
CID 84816240
2-amino-2-(2-oxo-1H-quinoxalin-6-yl)acetic acid
CID 117311810
3-cyclopropyl-3-(2-oxo-1H-quinoxalin-6-yl)propanoic acid
CID 117399042
3-(3-carboxypropoxy)acridine-9-carboxylic acid
CID 15288359
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-pyrimidin-5-yloxybutanoic acid
CID 141198413
butyl 3-oxo-4H-quinoxaline-6-carboxylate
CID 130220799
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid?
The IUPAC name of 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid (CID 19849120) is 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid is O=C(O)CCCOc1ccc2[nH]c(=O)cnc2c1.
What is the InChIKey of 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid?
The InChIKey is RBSJRPQJRKMCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-11-7-13-10-6-8(3-4-9(10)14-11)18-5-1-2-12(16)17/h3-4,6-7H,1-2,5H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid?
4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid is sourced from PubChem (CID 19849120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).