4-benzyl-6,7-dichloro-2-methylphthalazin-1-one

C16H12Cl2N2O — CID 15959100

IUPAC4-benzyl-6,7-dichloro-2-methylphthalazin-1-one
SMILESCn1nc(Cc2ccccc2)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C16H12Cl2N2O/c1-20-16(21)12-9-14(18)13(17)8-11(12)15(19-20)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyDCAVCTOEXYENQR-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.83
Rot. Bonds2

About 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one

4-benzyl-6,7-dichloro-2-methylphthalazin-1-one (PubChem CID 15959100) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-benzyl-6,7-dichloro-2-methylphthalazin-1-one
PubChem CID15959100
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name4-benzyl-6,7-dichloro-2-methylphthalazin-1-one
SMILESCn1nc(Cc2ccccc2)c2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C16H12Cl2N2O/c1-20-16(21)12-9-14(18)13(17)8-11(12)15(19-20)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyDCAVCTOEXYENQR-UHFFFAOYSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-2-methylphthalazin-1-one
CID 15959114
4-benzyl-2,6-dimethylphthalazin-1-one
CID 15959130
4-ethyl-2-methylphthalazin-1-one
CID 58923354
2-methyl-1-oxo-4-[[4-(sulfinoamino)phenyl]methyl]phthalazine
CID 166523668
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800
3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one
CID 175402521
4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one
CID 564095
4-benzyl-2-[2-(diethylamino)ethyl]phthalazin-1-one
CID 3529139
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1-phenylmethanesulfonamide
CID 71779496
6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride
CID 157040147
N-(1,3-benzoxazol-6-yl)-2-(6,7-dichloro-3-methyl-4-oxophthalazin-1-yl)acetamide
CID 73296794

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one?
The IUPAC name of 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one (CID 15959100) is 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one.
What is the SMILES notation for 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one?
The canonical SMILES for 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one is Cn1nc(Cc2ccccc2)c2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one?
The InChIKey is DCAVCTOEXYENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-20-16(21)12-9-14(18)13(17)8-11(12)15(19-20)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one?
4-benzyl-6,7-dichloro-2-methylphthalazin-1-one has a molecular weight of 319.19 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6,7-dichloro-2-methylphthalazin-1-one is sourced from PubChem (CID 15959100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).