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

C16H12N2O5 — CID 9324089

IUPACmethyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
SMILESCOC(=O)COc1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C16H12N2O5/c1-22-13(19)9-23-11-5-2-4-10(8-11)18-15(20)12-6-3-7-17-14(12)16(18)21/h2-8H,9H2,1H3
InChIKeyGLDUYDFNDVEDLM-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.43
Rot. Bonds4

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

methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate (PubChem CID 9324089) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
PubChem CID9324089
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
SMILESCOC(=O)COc1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C16H12N2O5/c1-22-13(19)9-23-11-5-2-4-10(8-11)18-15(20)12-6-3-7-17-14(12)16(18)21/h2-8H,9H2,1H3
InChIKeyGLDUYDFNDVEDLM-UHFFFAOYSA-N
XLogP1.43
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.43
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
2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324078
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-methoxybenzamide
CID 113082918
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-methylpropanamide
CID 113082971
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
CID 113083018
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-phenylacetamide
CID 113082993
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
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
CID 63266368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate (CID 9324089) is methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate is COC(=O)COc1cccc(N2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
The InChIKey is GLDUYDFNDVEDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-22-13(19)9-23-11-5-2-4-10(8-11)18-15(20)12-6-3-7-17-14(12)16(18)21/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate?
methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate has a molecular weight of 312.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate is sourced from PubChem (CID 9324089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).