8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one

C16H13BrN2O2 — CID 166151458

IUPAC8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
SMILESCOc1cc(C)ccc1-c1n[nH]c(=O)c2c(Br)cccc12
InChIInChI=1S/C16H13BrN2O2/c1-9-6-7-10(13(8-9)21-2)15-11-4-3-5-12(17)14(11)16(20)19-18-15/h3-8H,1-2H3,(H,19,20)
InChIKeyATJPEUQEOQXBMT-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.67
Rot. Bonds2

About 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one

8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one (PubChem CID 166151458) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
PubChem CID166151458
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
SMILESCOc1cc(C)ccc1-c1n[nH]c(=O)c2c(Br)cccc12
InChIInChI=1S/C16H13BrN2O2/c1-9-6-7-10(13(8-9)21-2)15-11-4-3-5-12(17)14(11)16(20)19-18-15/h3-8H,1-2H3,(H,19,20)
InChIKeyATJPEUQEOQXBMT-UHFFFAOYSA-N
XLogP3.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one (CID 166151458) is 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one is COc1cc(C)ccc1-c1n[nH]c(=O)c2c(Br)cccc12.
What is the InChIKey of 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one?
The InChIKey is ATJPEUQEOQXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-6-7-10(13(8-9)21-2)15-11-4-3-5-12(17)14(11)16(20)19-18-15/h3-8H,1-2H3,(H,19,20).
What are the key properties of 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one?
8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one has a molecular weight of 345.20 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-methoxy-4-methylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 166151458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).