4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one

C17H16N2O2 — CID 752667

IUPAC4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CO
InChIInChI=1S/C17H16N2O2/c1-11-7-8-12(9-13(11)10-20)16-14-5-3-4-6-15(14)17(21)19(2)18-16/h3-9,20H,10H2,1-2H3
InChIKeyHRGQKAWIGNNLPT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.40
Rot. Bonds2

About 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one

4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one (PubChem CID 752667) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one
PubChem CID752667
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CO
InChIInChI=1S/C17H16N2O2/c1-11-7-8-12(9-13(11)10-20)16-14-5-3-4-6-15(14)17(21)19(2)18-16/h3-9,20H,10H2,1-2H3
InChIKeyHRGQKAWIGNNLPT-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1(2H)-one
CID 624420
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
[2-Methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
CID 752669
4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoic acid
CID 942398
methyl 4-{[3-(3,4-dimethylphenyl)-6-oxopyridazin-1(6H)-yl]methyl}benzoate
CID 16014928
N-(2-hydroxyethyl)-N-methyl-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
CID 941315
4-(4-Hydroxyphenyl)-2-methyl-1-(2H)-phthalazinone
CID 5081751
4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid
CID 52937634
methyl 4-{[3-(2,5-dimethylphenyl)-6-oxopyridazin-1(6H)-yl]methyl}benzoate
CID 23608910
6-(Hydroxymethyl)-1,2-dihydrophthalazin-1-one
CID 13827268
4-Benzyl-2,6-dimethyl-phthalazin-1-one
CID 15959130
4-[2-Acetyl-5-(4-phenylphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid
CID 168270637

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one (CID 752667) is 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CO.
What is the InChIKey of 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one?
The InChIKey is HRGQKAWIGNNLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-7-8-12(9-13(11)10-20)16-14-5-3-4-6-15(14)17(21)19(2)18-16/h3-9,20H,10H2,1-2H3.
What are the key properties of 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one?
4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 752667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).