2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid

C12H12N2O5 — CID 22612809

IUPAC2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid
SMILESNC1c2ccccc2C(=O)N1C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O5/c13-10-6-3-1-2-4-7(6)11(17)14(10)8(12(18)19)5-9(15)16/h1-4,8,10H,5,13H2,(H,15,16)(H,18,19)
InChIKeyPLVWEGSABPGFJW-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.03
Rot. Bonds4

About 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid

2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid (PubChem CID 22612809) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid
PubChem CID22612809
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid
SMILESNC1c2ccccc2C(=O)N1C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O5/c13-10-6-3-1-2-4-7(6)11(17)14(10)8(12(18)19)5-9(15)16/h1-4,8,10H,5,13H2,(H,15,16)(H,18,19)
InChIKeyPLVWEGSABPGFJW-UHFFFAOYSA-N
XLogP0.03
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid?
The IUPAC name of 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid (CID 22612809) is 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid.
What is the SMILES notation for 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid?
The canonical SMILES for 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid is NC1c2ccccc2C(=O)N1C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid?
The InChIKey is PLVWEGSABPGFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c13-10-6-3-1-2-4-7(6)11(17)14(10)8(12(18)19)5-9(15)16/h1-4,8,10H,5,13H2,(H,15,16)(H,18,19).
What are the key properties of 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid?
2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid has a molecular weight of 264.24 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid is sourced from PubChem (CID 22612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).