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

C15H10N2O4 — CID 659788

IUPACmethyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C15H10N2O4/c1-21-15(20)9-4-2-5-10(8-9)17-13(18)11-6-3-7-16-12(11)14(17)19/h2-8H,1H3
InChIKeyGGKYXFXUOWERTI-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.67
Rot. Bonds2

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

methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate (PubChem CID 659788) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate
PubChem CID659788
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Namemethyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C15H10N2O4/c1-21-15(20)9-4-2-5-10(8-9)17-13(18)11-6-3-7-16-12(11)14(17)19/h2-8H,1H3
InChIKeyGGKYXFXUOWERTI-UHFFFAOYSA-N
XLogP1.67
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47522
6-(2-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 699158
6-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 682662
Methyl 3-acetyl-1-indolizinecarboxylate
CID 821569
Dimethyl 3-benzoyl-1,2-indolizinedicarboxylate
CID 820872
4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyrazin-6-yl)benzoic acid
CID 4583704
6-(4-ethoxyphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 3237849
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
2-[(Pyridine-3-carbonyl)-amino]-terephthalic acid dimethyl ester
CID 743331
6-phenyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 704826
6-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 706271

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate?
The IUPAC name of methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate (CID 659788) is methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate.
What is the SMILES notation for methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate?
The canonical SMILES for methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate is COC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate?
The InChIKey is GGKYXFXUOWERTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-21-15(20)9-4-2-5-10(8-9)17-13(18)11-6-3-7-16-12(11)14(17)19/h2-8H,1H3.
What are the key properties of methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate?
methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate has a molecular weight of 282.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoate is sourced from PubChem (CID 659788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).