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

C13H14N2O4 — CID 54892623

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H14N2O4/c1-2-3-6-9(13(18)19)15-11(16)8-5-4-7-14-10(8)12(15)17/h4-5,7,9H,2-3,6H2,1H3,(H,18,19)
InChIKeyRTGDBYBPWJKQBI-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.32
Rot. Bonds5

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

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid (PubChem CID 54892623) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
PubChem CID54892623
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H14N2O4/c1-2-3-6-9(13(18)19)15-11(16)8-5-4-7-14-10(8)12(15)17/h4-5,7,9H,2-3,6H2,1H3,(H,18,19)
InChIKeyRTGDBYBPWJKQBI-UHFFFAOYSA-N
XLogP1.32
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.32
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-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methoxypropanoic acid
CID 81078669
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 60998121
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile
CID 61123534
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid
CID 80540196
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
CID 7334179
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
6-(4-diazo-3-oxobutan-2-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 102037343

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid (CID 54892623) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid?
The InChIKey is RTGDBYBPWJKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-6-9(13(18)19)15-11(16)8-5-4-7-14-10(8)12(15)17/h4-5,7,9H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.32, 5 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)hexanoic acid is sourced from PubChem (CID 54892623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).