4-(2,4-dimethylphenyl)-2H-phthalazin-1-one

C16H14N2O — CID 890907

IUPAC4-(2,4-dimethylphenyl)-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C16H14N2O/c1-10-7-8-12(11(2)9-10)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-9H,1-2H3,(H,18,19)
InChIKeyVPXCBMLQCAPFLY-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.21
Rot. Bonds1

About 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one

4-(2,4-dimethylphenyl)-2H-phthalazin-1-one (PubChem CID 890907) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2H-phthalazin-1-one
PubChem CID890907
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-(2,4-dimethylphenyl)-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C16H14N2O/c1-10-7-8-12(11(2)9-10)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-9H,1-2H3,(H,18,19)
InChIKeyVPXCBMLQCAPFLY-UHFFFAOYSA-N
XLogP3.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one (CID 890907) is 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one?
The InChIKey is VPXCBMLQCAPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-10-7-8-12(11(2)9-10)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one?
4-(2,4-dimethylphenyl)-2H-phthalazin-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 890907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).