2-benzyl-4-(4-bromophenyl)phthalazin-1-one

C21H15BrN2O — CID 1022213

IUPAC2-benzyl-4-(4-bromophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Br)cc2)nn1Cc1ccccc1
InChIInChI=1S/C21H15BrN2O/c22-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(25)24(23-20)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyMRKMVAONNYWIQV-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.87
Rot. Bonds3

About 2-benzyl-4-(4-bromophenyl)phthalazin-1-one

2-benzyl-4-(4-bromophenyl)phthalazin-1-one (PubChem CID 1022213) has the molecular formula C21H15BrN2O and a molecular weight of 391.27 g/mol. Its IUPAC name is 2-benzyl-4-(4-bromophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(4-bromophenyl)phthalazin-1-one
PubChem CID1022213
Molecular FormulaC21H15BrN2O
Molecular Weight391.27 g/mol
Exact Mass390.04
IUPAC Name2-benzyl-4-(4-bromophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Br)cc2)nn1Cc1ccccc1
InChIInChI=1S/C21H15BrN2O/c22-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(25)24(23-20)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyMRKMVAONNYWIQV-UHFFFAOYSA-N
XLogP4.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-bromophenyl)phthalazin-1-one?
The IUPAC name of 2-benzyl-4-(4-bromophenyl)phthalazin-1-one (CID 1022213) is 2-benzyl-4-(4-bromophenyl)phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(4-bromophenyl)phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(4-bromophenyl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-bromophenyl)phthalazin-1-one?
The InChIKey is MRKMVAONNYWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O/c22-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(25)24(23-20)14-15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 2-benzyl-4-(4-bromophenyl)phthalazin-1-one?
2-benzyl-4-(4-bromophenyl)phthalazin-1-one has a molecular weight of 391.27 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-bromophenyl)phthalazin-1-one is sourced from PubChem (CID 1022213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).