2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C10H14N2O — CID 18732273

IUPAC2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCC1=NN(C)C(=O)C2CC=CCC12
InChIInChI=1S/C10H14N2O/c1-7-8-5-3-4-6-9(8)10(13)12(2)11-7/h3-4,8-9H,5-6H2,1-2H3
InChIKeyBWXRFEIHWBVZGG-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.42
Rot. Bonds

About 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one

2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 18732273) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID18732273
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCC1=NN(C)C(=O)C2CC=CCC12
InChIInChI=1S/C10H14N2O/c1-7-8-5-3-4-6-9(8)10(13)12(2)11-7/h3-4,8-9H,5-6H2,1-2H3
InChIKeyBWXRFEIHWBVZGG-UHFFFAOYSA-N
XLogP1.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one 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

4-ethenyl-2-methyl-5-propyl-4H-pyrazol-3-one
CID 66862436
4-methyl-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 86051160
2-Ethyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 141050915

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 18732273) is 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one is CC1=NN(C)C(=O)C2CC=CCC12.
What is the InChIKey of 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is BWXRFEIHWBVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-8-5-3-4-6-9(8)10(13)12(2)11-7/h3-4,8-9H,5-6H2,1-2H3.
What are the key properties of 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 178.24 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 18732273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).