5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione

C14H20N2O2 — CID 2847622

IUPAC5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
SMILESCC(C)=CC1C=C(C)C(C)C2C(=O)NNC(=O)C12
InChIInChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18)
InChIKeyAGFYVJCJRQPJIS-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.56
Rot. Bonds1

About 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione

5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione (PubChem CID 2847622) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
PubChem CID2847622
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
SMILESCC(C)=CC1C=C(C)C(C)C2C(=O)NNC(=O)C12
InChIInChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18)
InChIKeyAGFYVJCJRQPJIS-UHFFFAOYSA-N
XLogP1.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-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-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The IUPAC name of 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione (CID 2847622) is 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione.
What is the SMILES notation for 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The canonical SMILES for 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione is CC(C)=CC1C=C(C)C(C)C2C(=O)NNC(=O)C12.
What is the InChIKey of 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
The InChIKey is AGFYVJCJRQPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(18)16-15-13(11)17/h5-6,9-12H,1-4H3,(H,15,17)(H,16,18).
What are the key properties of 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione?
5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione has a molecular weight of 248.33 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione is sourced from PubChem (CID 2847622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).