[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate

C17H14N2O3 — CID 13004252

IUPAC[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C17H14N2O3/c1-11(20)22-16-9-5-2-6-12(16)10-15-17(21)19-14-8-4-3-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)
InChIKeyIEGBFENBZBROPG-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.44
Rot. Bonds3

About [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate

[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate (PubChem CID 13004252) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate
PubChem CID13004252
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C17H14N2O3/c1-11(20)22-16-9-5-2-6-12(16)10-15-17(21)19-14-8-4-3-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)
InChIKeyIEGBFENBZBROPG-UHFFFAOYSA-N
XLogP2.44
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 11709106
N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 110509725
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
benzene-1,2-diamine;3-benzyl-1H-quinoxalin-2-one;2-oxo-3-phenylpropanoic acid
CID 160851609
3-[(3-bromo-4-methoxyphenyl)methyl]-1H-quinoxalin-2-one
CID 15995556
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
methyl 2-[methyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetate
CID 62027268
(2-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 956284
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
3-[2-(furan-2-yl)-2-oxoethyl]-1H-quinoxalin-2-one
CID 121209654

Frequently Asked Questions

What is the IUPAC name of [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate?
The IUPAC name of [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate (CID 13004252) is [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccccc1Cc1nc2ccccc2[nH]c1=O.
What is the InChIKey of [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate?
The InChIKey is IEGBFENBZBROPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(20)22-16-9-5-2-6-12(16)10-15-17(21)19-14-8-4-3-7-13(14)18-15/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of [2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate?
[2-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl] acetate has a molecular weight of 294.31 g/mol, XLogP of 2.44, 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)methyl]phenyl] acetate is sourced from PubChem (CID 13004252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).