2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one

C20H20N2O3 — CID 142859605

IUPAC2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)C(=O)N(C)C2=O.Cc1ccc2c(c1)CN(C)C2=O
InChIInChI=1S/C10H9NO2.C10H11NO/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12;1-7-3-4-9-8(5-7)6-11(2)10(9)12/h3-5H,1-2H3;3-5H,6H2,1-2H3
InChIKeyGQCPINQNQBJCJO-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.80
Rot. Bonds

About 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one

2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one (PubChem CID 142859605) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
PubChem CID142859605
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)C(=O)N(C)C2=O.Cc1ccc2c(c1)CN(C)C2=O
InChIInChI=1S/C10H9NO2.C10H11NO/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12;1-7-3-4-9-8(5-7)6-11(2)10(9)12/h3-5H,1-2H3;3-5H,6H2,1-2H3
InChIKeyGQCPINQNQBJCJO-UHFFFAOYSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one (CID 142859605) is 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one is Cc1ccc2c(c1)C(=O)N(C)C2=O.Cc1ccc2c(c1)CN(C)C2=O.
What is the InChIKey of 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one?
The InChIKey is GQCPINQNQBJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C10H11NO/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12;1-7-3-4-9-8(5-7)6-11(2)10(9)12/h3-5H,1-2H3;3-5H,6H2,1-2H3.
What are the key properties of 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one?
2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one has a molecular weight of 336.39 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 142859605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).