2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid

C12H12N2O4 — CID 65222157

IUPAC2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid
SMILESCCC(CN1C(=O)c2ccncc2C1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-2-7(12(17)18)6-14-10(15)8-3-4-13-5-9(8)11(14)16/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyBSWQVGSDACUBBQ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.79
Rot. Bonds4

About 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid

2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid (PubChem CID 65222157) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid
PubChem CID65222157
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid
SMILESCCC(CN1C(=O)c2ccncc2C1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-2-7(12(17)18)6-14-10(15)8-3-4-13-5-9(8)11(14)16/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyBSWQVGSDACUBBQ-UHFFFAOYSA-N
XLogP0.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.79
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-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
CID 65222254
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 63644472
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methoxypropanoic acid
CID 81078048
2-(2-chloroethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 71670235
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
CID 64700768
2-(1-hydroxy-2-methylbutan-2-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 64555854
2-(3-iodopropyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 66584998
2-[1-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]cyclobutyl]acetic acid
CID 81165127
3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
CID 152735280
2-[[2-(3-chloro-4-pyridinyl)phenyl]methyl]butanoic acid
CID 167743966
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate
CID 166232666
2-(5-hydroxy-2,2-dimethylpentyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 106146222

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid (CID 65222157) is 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid is CCC(CN1C(=O)c2ccncc2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid?
The InChIKey is BSWQVGSDACUBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-7(12(17)18)6-14-10(15)8-3-4-13-5-9(8)11(14)16/h3-5,7H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid?
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid is sourced from PubChem (CID 65222157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).