4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one

C15H11BrN2O2 — CID 60787131

IUPAC4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one
SMILESCOc1ccc(-c2n[nH]c(=O)c3ccccc23)c(Br)c1
InChIInChI=1S/C15H11BrN2O2/c1-20-9-6-7-12(13(16)8-9)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-8H,1H3,(H,18,19)
InChIKeyAMWOTUIRAAHJGI-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.36
Rot. Bonds2

About 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one

4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one (PubChem CID 60787131) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one
PubChem CID60787131
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one
SMILESCOc1ccc(-c2n[nH]c(=O)c3ccccc23)c(Br)c1
InChIInChI=1S/C15H11BrN2O2/c1-20-9-6-7-12(13(16)8-9)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-8H,1H3,(H,18,19)
InChIKeyAMWOTUIRAAHJGI-UHFFFAOYSA-N
XLogP3.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxy-2-methylphenyl)-2H-phthalazin-1-one
CID 106518613
4-(5-bromo-2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
CID 65432773
4-(2,5-dibromophenyl)-2H-phthalazin-1-one
CID 28901921
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
CID 166151458
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
4-(5-methoxythiophen-2-yl)-2H-phthalazin-1-one
CID 11777276
bis(4-[2,4-di(propan-2-yl)phenyl]-2H-phthalazin-1-one);zirconium(2+);dichloride
CID 175772507
7-methoxy-4-[4-(methylamino)phenyl]-2H-phthalazin-1-one
CID 175357159
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(2-methoxy-4-methylphenyl)-7-methyl-2H-phthalazin-1-one
CID 166151476
2-(2-bromo-4-methoxyphenyl)-3-methoxycycloprop-2-en-1-one
CID 11119117

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one (CID 60787131) is 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one is COc1ccc(-c2n[nH]c(=O)c3ccccc23)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one?
The InChIKey is AMWOTUIRAAHJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-20-9-6-7-12(13(16)8-9)14-10-4-2-3-5-11(10)15(19)18-17-14/h2-8H,1H3,(H,18,19).
What are the key properties of 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one?
4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one has a molecular weight of 331.17 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methoxyphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 60787131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).