2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid

C15H15N3O5 — CID 110448462

IUPAC2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid
SMILESCN(C)c1ccc2c(c1)C(C#N)N(C(CC(=O)O)C(=O)O)C2=O
InChIInChI=1S/C15H15N3O5/c1-17(2)8-3-4-9-10(5-8)12(7-16)18(14(9)21)11(15(22)23)6-13(19)20/h3-5,11-12H,6H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyDRHZENGNNBUVPE-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.70
Rot. Bonds5

About 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid

2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid (PubChem CID 110448462) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid
PubChem CID110448462
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid
SMILESCN(C)c1ccc2c(c1)C(C#N)N(C(CC(=O)O)C(=O)O)C2=O
InChIInChI=1S/C15H15N3O5/c1-17(2)8-3-4-9-10(5-8)12(7-16)18(14(9)21)11(15(22)23)6-13(19)20/h3-5,11-12H,6H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyDRHZENGNNBUVPE-UHFFFAOYSA-N
XLogP0.70
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid
CID 110449413
2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid
CID 22612809
6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448453
6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
CID 110448449
6-(dimethylamino)-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448458
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 110448015
2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449055
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid?
The IUPAC name of 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid (CID 110448462) is 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid.
What is the SMILES notation for 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid?
The canonical SMILES for 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid is CN(C)c1ccc2c(c1)C(C#N)N(C(CC(=O)O)C(=O)O)C2=O.
What is the InChIKey of 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid?
The InChIKey is DRHZENGNNBUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-17(2)8-3-4-9-10(5-8)12(7-16)18(14(9)21)11(15(22)23)6-13(19)20/h3-5,11-12H,6H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid?
2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid has a molecular weight of 317.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyano-6-(dimethylamino)-3-oxo-1H-isoindol-2-yl]butanedioic acid is sourced from PubChem (CID 110448462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).