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

C15H10N2O4 — CID 60998230

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C15H10N2O4/c1-8-4-2-5-10(15(20)21)12(8)17-13(18)9-6-3-7-16-11(9)14(17)19/h2-7H,1H3,(H,20,21)
InChIKeySOMDFPOYFKXRPF-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.89
Rot. Bonds2

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

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid (PubChem CID 60998230) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
PubChem CID60998230
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C15H10N2O4/c1-8-4-2-5-10(15(20)21)12(8)17-13(18)9-6-3-7-16-11(9)14(17)19/h2-7H,1H3,(H,20,21)
InChIKeySOMDFPOYFKXRPF-UHFFFAOYSA-N
XLogP1.89
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.89
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

6-(2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 695615
6-(2-acetylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 79671598
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976
2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
CID 66780485
2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
CID 70495321
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
6-(3-iodo-4-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 114257347
4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
CID 60998970
6-(4-amino-2,5-dimethylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 103145268
6-(4-amino-2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 21433188
2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid
CID 168517368

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid (CID 60998230) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid?
The InChIKey is SOMDFPOYFKXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-8-4-2-5-10(15(20)21)12(8)17-13(18)9-6-3-7-16-11(9)14(17)19/h2-7H,1H3,(H,20,21).
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid is sourced from PubChem (CID 60998230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).