2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid

C12H13FN2O3 — CID 84634601

IUPAC2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)N(C)c2c(F)cccc21
InChIInChI=1S/C12H13FN2O3/c1-14-9(6-10(16)17)12(18)15(2)8-5-3-4-7(13)11(8)14/h3-5,9H,6H2,1-2H3,(H,16,17)
InChIKeyBARIPKOYGMDTIA-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.08
Rot. Bonds2

About 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid

2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid (PubChem CID 84634601) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid
PubChem CID84634601
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid
SMILESCN1C(=O)C(CC(=O)O)N(C)c2c(F)cccc21
InChIInChI=1S/C12H13FN2O3/c1-14-9(6-10(16)17)12(18)15(2)8-5-3-4-7(13)11(8)14/h3-5,9H,6H2,1-2H3,(H,16,17)
InChIKeyBARIPKOYGMDTIA-UHFFFAOYSA-N
XLogP1.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-dimethyl-3-oxo-5-propan-2-yl-2H-quinoxalin-2-yl)acetic acid
CID 84642269
2-(7-fluoro-1-methyl-2,3-dihydroindol-3-yl)acetic acid
CID 82276735
3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84640168
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901
1-fluoro-5,10-dimethylphenazine
CID 126619268
2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
2-[1-(2-fluorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018480
2-(1-ethyl-4-fluoro-2,3-dihydroindol-2-yl)acetic acid
CID 117198847
2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
CID 82624858
2-(5,10-dimethylphenazin-1-yl)acetic acid
CID 156673962
2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid
CID 110284176
2-[4-(2-ethenylphenyl)-1-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 174303248

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid?
The IUPAC name of 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid (CID 84634601) is 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid.
What is the SMILES notation for 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid?
The canonical SMILES for 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid is CN1C(=O)C(CC(=O)O)N(C)c2c(F)cccc21.
What is the InChIKey of 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid?
The InChIKey is BARIPKOYGMDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-14-9(6-10(16)17)12(18)15(2)8-5-3-4-7(13)11(8)14/h3-5,9H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid?
2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid has a molecular weight of 252.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-1,4-dimethyl-3-oxo-2H-quinoxalin-2-yl)acetic acid is sourced from PubChem (CID 84634601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).