2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid

C17H13NO4 — CID 82667689

IUPAC2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(=O)C1c1ccccc1
InChIInChI=1S/C17H13NO4/c19-14(20)10-18-15(11-6-2-1-3-7-11)16(21)12-8-4-5-9-13(12)17(18)22/h1-9,15H,10H2,(H,19,20)
InChIKeyYHAQLJJCUNAASY-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.15
Rot. Bonds3

About 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid

2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid (PubChem CID 82667689) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid
PubChem CID82667689
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(=O)C1c1ccccc1
InChIInChI=1S/C17H13NO4/c19-14(20)10-18-15(11-6-2-1-3-7-11)16(21)12-8-4-5-9-13(12)17(18)22/h1-9,15H,10H2,(H,19,20)
InChIKeyYHAQLJJCUNAASY-UHFFFAOYSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
CID 52937168
2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7584082
2-(2,4-dioxo-3,5-diphenylimidazolidin-1-yl)acetic acid
CID 19087968
2-[(2S)-5-(1,3-dioxoisoindol-2-yl)-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetic acid
CID 70059603
2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 5289768
2-(4-benzoyl-2,3-dioxo-5-phenylpyrrolidin-1-yl)acetic acid
CID 24828116
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7461775
2-[2-[(2S,3S)-2,3-diphenylaziridin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 101049937
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetic acid
CID 10847476

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid (CID 82667689) is 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid is O=C(O)CN1C(=O)c2ccccc2C(=O)C1c1ccccc1.
What is the InChIKey of 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid?
The InChIKey is YHAQLJJCUNAASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-14(20)10-18-15(11-6-2-1-3-7-11)16(21)12-8-4-5-9-13(12)17(18)22/h1-9,15H,10H2,(H,19,20).
What are the key properties of 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid?
2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid has a molecular weight of 295.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3-phenyl-3H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).