2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid

C13H11NO5 — CID 82484884

IUPAC2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid
SMILESCOc1cccc(C2=CC(=O)N(CC(=O)O)C2=O)c1
InChIInChI=1S/C13H11NO5/c1-19-9-4-2-3-8(5-9)10-6-11(15)14(13(10)18)7-12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJXKATXVKQLMVKX-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.53
Rot. Bonds4

About 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid

2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid (PubChem CID 82484884) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid
PubChem CID82484884
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid
SMILESCOc1cccc(C2=CC(=O)N(CC(=O)O)C2=O)c1
InChIInChI=1S/C13H11NO5/c1-19-9-4-2-3-8(5-9)10-6-11(15)14(13(10)18)7-12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJXKATXVKQLMVKX-UHFFFAOYSA-N
XLogP0.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 82360578
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 39967011
1-benzyl-3-hydroxy-4-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 54748179
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
3-(3,5-dimethoxyphenyl)-1-hydroxypyrrole-2,5-dione
CID 11402417
3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
CID 82444203
2-[4-[(E)-2-(3-methoxyphenyl)ethenyl]-2-oxo-1-pyridinyl]acetic acid
CID 82063254

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid (CID 82484884) is 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid is COc1cccc(C2=CC(=O)N(CC(=O)O)C2=O)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
The InChIKey is JXKATXVKQLMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-19-9-4-2-3-8(5-9)10-6-11(15)14(13(10)18)7-12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid has a molecular weight of 261.23 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid is sourced from PubChem (CID 82484884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).