3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one

C15H18N2O — CID 55162572

IUPAC3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one
SMILESCc1nnc(CC(=O)C(C)(C)C)c2ccccc12
InChIInChI=1S/C15H18N2O/c1-10-11-7-5-6-8-12(11)13(17-16-10)9-14(18)15(2,3)4/h5-8H,9H2,1-4H3
InChIKeyROVNNWBROSHARV-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.10
Rot. Bonds2

About 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one

3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one (PubChem CID 55162572) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one
PubChem CID55162572
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one
SMILESCc1nnc(CC(=O)C(C)(C)C)c2ccccc12
InChIInChI=1S/C15H18N2O/c1-10-11-7-5-6-8-12(11)13(17-16-10)9-14(18)15(2,3)4/h5-8H,9H2,1-4H3
InChIKeyROVNNWBROSHARV-UHFFFAOYSA-N
XLogP3.10
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one (CID 55162572) is 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one is Cc1nnc(CC(=O)C(C)(C)C)c2ccccc12.
What is the InChIKey of 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one?
The InChIKey is ROVNNWBROSHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-10-11-7-5-6-8-12(11)13(17-16-10)9-14(18)15(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one?
3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one has a molecular weight of 242.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one is sourced from PubChem (CID 55162572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).