2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate

C15H9N2O5- — CID 9324078

IUPAC2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
SMILESO=C([O-])COc1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C15H10N2O5/c18-12(19)8-22-10-5-3-9(4-6-10)17-14(20)11-2-1-7-16-13(11)15(17)21/h1-7H,8H2,(H,18,19)/p-1
InChIKeyIAKYUZKFTOOMHS-UHFFFAOYSA-M
MW297.25 g/mol
LogP0.01
Rot. Bonds4

About 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate

2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate (PubChem CID 9324078) has the molecular formula C15H9N2O5- and a molecular weight of 297.25 g/mol. Its IUPAC name is 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
PubChem CID9324078
Molecular FormulaC15H9N2O5-
Molecular Weight297.25 g/mol
Exact Mass297.05
IUPAC Name2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
SMILESO=C([O-])COc1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C15H10N2O5/c18-12(19)8-22-10-5-3-9(4-6-10)17-14(20)11-2-1-7-16-13(11)15(17)21/h1-7H,8H2,(H,18,19)/p-1
InChIKeyIAKYUZKFTOOMHS-UHFFFAOYSA-M
XLogP0.01
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324085
6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 1306086
methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324089
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(4-methoxyphenyl)benzamide
CID 1354596
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976
6-(3-fluoro-4-hydroxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 64782032
1-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-propan-2-ylurea
CID 113082952
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-methoxybenzamide
CID 113082918
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-4-methylbenzamide
CID 113082913
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
6-(3-iodo-4-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 114257347
6-[3-(aminomethyl)-4-fluorophenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 62316965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
The IUPAC name of 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate (CID 9324078) is 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate.
What is the SMILES notation for 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
The canonical SMILES for 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate is O=C([O-])COc1ccc(N2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
The InChIKey is IAKYUZKFTOOMHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10N2O5/c18-12(19)8-22-10-5-3-9(4-6-10)17-14(20)11-2-1-7-16-13(11)15(17)21/h1-7H,8H2,(H,18,19)/p-1.
What are the key properties of 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate has a molecular weight of 297.25 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate is sourced from PubChem (CID 9324078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).