2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid

C13H14N2O4 — CID 114198396

IUPAC2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4/c1-13(2)6-10(16)15(12(13)19)7-9-8(11(17)18)4-3-5-14-9/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyWCPYNTYFVBPBFJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.06
Rot. Bonds3

About 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid

2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 114198396) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
PubChem CID114198396
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
SMILESCC1(C)CC(=O)N(Cc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4/c1-13(2)6-10(16)15(12(13)19)7-9-8(11(17)18)4-3-5-14-9/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyWCPYNTYFVBPBFJ-UHFFFAOYSA-N
XLogP1.06
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.06
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-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198370
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]pyridine-3-carboxylic acid
CID 114198904
2-[(2-methylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 82187666
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
3,3-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrrolidine-2,5-dione
CID 65301250
5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 65301366
2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 114198575
2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 63653070
2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 136552323
2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 163000699
2-[(2-propylimidazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198391

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid (CID 114198396) is 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid is CC1(C)CC(=O)N(Cc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is WCPYNTYFVBPBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2)6-10(16)15(12(13)19)7-9-8(11(17)18)4-3-5-14-9/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).