5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione

C13H16N2O4 — CID 131977111

IUPAC5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione
SMILESCCC(C)(C)NN1C(=O)c2cc(O)c(O)cc2C1=O
InChIInChI=1S/C13H16N2O4/c1-4-13(2,3)14-15-11(18)7-5-9(16)10(17)6-8(7)12(15)19/h5-6,14,16-17H,4H2,1-3H3
InChIKeyZSSLUXBEEHENNO-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.39
Rot. Bonds3

About 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione

5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione (PubChem CID 131977111) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione
PubChem CID131977111
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione
SMILESCCC(C)(C)NN1C(=O)c2cc(O)c(O)cc2C1=O
InChIInChI=1S/C13H16N2O4/c1-4-13(2,3)14-15-11(18)7-5-9(16)10(17)6-8(7)12(15)19/h5-6,14,16-17H,4H2,1-3H3
InChIKeyZSSLUXBEEHENNO-UHFFFAOYSA-N
XLogP1.39
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione?
The IUPAC name of 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione (CID 131977111) is 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione.
What is the SMILES notation for 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione?
The canonical SMILES for 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione is CCC(C)(C)NN1C(=O)c2cc(O)c(O)cc2C1=O.
What is the InChIKey of 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione?
The InChIKey is ZSSLUXBEEHENNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-13(2,3)14-15-11(18)7-5-9(16)10(17)6-8(7)12(15)19/h5-6,14,16-17H,4H2,1-3H3.
What are the key properties of 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione?
5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione has a molecular weight of 264.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(2-methylbutan-2-ylamino)isoindole-1,3-dione is sourced from PubChem (CID 131977111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).