2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid

C14H15NO5 — CID 10401271

IUPAC2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20)
InChIKeyGGZFRVWXBUCRHR-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.35
Rot. Bonds5

About 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid

2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid (PubChem CID 10401271) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid
PubChem CID10401271
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20)
InChIKeyGGZFRVWXBUCRHR-UHFFFAOYSA-N
XLogP1.35
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid?
The IUPAC name of 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid (CID 10401271) is 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid.
What is the SMILES notation for 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid?
The canonical SMILES for 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid is CC(CCC(=O)O)(C(=O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid?
The InChIKey is GGZFRVWXBUCRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-14(13(19)20,7-6-11(16)17)15-8-9-4-2-3-5-10(9)12(15)18/h2-5H,6-8H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid?
2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid has a molecular weight of 277.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 10401271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).