2-(3-oxo-4H-quinoxalin-2-yl)butanoate

C12H11N2O3- — CID 57348314

IUPAC2-(3-oxo-4H-quinoxalin-2-yl)butanoate
SMILESCCC(C(=O)[O-])c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C12H12N2O3/c1-2-7(12(16)17)10-11(15)14-9-6-4-3-5-8(9)13-10/h3-7H,2H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyYCNVMYCPGUSVCN-UHFFFAOYSA-M
MW231.23 g/mol
LogP0.17
Rot. Bonds3

About 2-(3-oxo-4H-quinoxalin-2-yl)butanoate

2-(3-oxo-4H-quinoxalin-2-yl)butanoate (PubChem CID 57348314) has the molecular formula C12H11N2O3- and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-(3-oxo-4H-quinoxalin-2-yl)butanoate.

Molecular Properties

Compound Name2-(3-oxo-4H-quinoxalin-2-yl)butanoate
PubChem CID57348314
Molecular FormulaC12H11N2O3-
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-(3-oxo-4H-quinoxalin-2-yl)butanoate
SMILESCCC(C(=O)[O-])c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C12H12N2O3/c1-2-7(12(16)17)10-11(15)14-9-6-4-3-5-8(9)13-10/h3-7H,2H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyYCNVMYCPGUSVCN-UHFFFAOYSA-M
XLogP0.17
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 57375107
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one
CID 40543846
N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556
3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
CID 148978696
3-oxo-N-propyl-4H-quinoxaline-2-carboxamide
CID 143678915
[(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 4087069
[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 27046956
3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
CID 3524572
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylbutanamide
CID 43889826
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-quinoxalin-2-yl)butanoate?
The IUPAC name of 2-(3-oxo-4H-quinoxalin-2-yl)butanoate (CID 57348314) is 2-(3-oxo-4H-quinoxalin-2-yl)butanoate.
What is the SMILES notation for 2-(3-oxo-4H-quinoxalin-2-yl)butanoate?
The canonical SMILES for 2-(3-oxo-4H-quinoxalin-2-yl)butanoate is CCC(C(=O)[O-])c1nc2ccccc2[nH]c1=O.
What is the InChIKey of 2-(3-oxo-4H-quinoxalin-2-yl)butanoate?
The InChIKey is YCNVMYCPGUSVCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3/c1-2-7(12(16)17)10-11(15)14-9-6-4-3-5-8(9)13-10/h3-7H,2H2,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 2-(3-oxo-4H-quinoxalin-2-yl)butanoate?
2-(3-oxo-4H-quinoxalin-2-yl)butanoate has a molecular weight of 231.23 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-quinoxalin-2-yl)butanoate is sourced from PubChem (CID 57348314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).