5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

C16H18N2O2 — CID 2866880

IUPAC5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1
InChIInChI=1S/C16H18N2O2/c1-10-8-11(2)14-13(9-10)15(19)17-18(16(14)20)12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,19)
InChIKeyKAEGOZXQAOCNHK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.28
Rot. Bonds1

About 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 2866880) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID2866880
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESCC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1
InChIInChI=1S/C16H18N2O2/c1-10-8-11(2)14-13(9-10)15(19)17-18(16(14)20)12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,19)
InChIKeyKAEGOZXQAOCNHK-UHFFFAOYSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (CID 2866880) is 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is CC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1.
What is the InChIKey of 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is KAEGOZXQAOCNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-8-11(2)14-13(9-10)15(19)17-18(16(14)20)12-6-4-3-5-7-12/h3-8,11,13-14H,9H2,1-2H3,(H,17,19).
What are the key properties of 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 2866880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).