2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one

C15H12BrN3O — CID 21106550

IUPAC2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one
SMILESNc1ccc(Cn2nc(Br)c3ccccc3c2=O)cc1
InChIInChI=1S/C15H12BrN3O/c16-14-12-3-1-2-4-13(12)15(20)19(18-14)9-10-5-7-11(17)8-6-10/h1-8H,9,17H2
InChIKeyXCSLKKAVEWBWKE-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.79
Rot. Bonds2

About 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one

2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one (PubChem CID 21106550) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one
PubChem CID21106550
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one
SMILESNc1ccc(Cn2nc(Br)c3ccccc3c2=O)cc1
InChIInChI=1S/C15H12BrN3O/c16-14-12-3-1-2-4-13(12)15(20)19(18-14)9-10-5-7-11(17)8-6-10/h1-8H,9,17H2
InChIKeyXCSLKKAVEWBWKE-UHFFFAOYSA-N
XLogP2.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methylphthalazin-1-one
CID 50994048
4-amino-2-benzyl-7-chlorophthalazin-1-one
CID 71763827
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
CID 157040231
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
CID 146653419
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
CID 62055159
2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 7100245
2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
CID 44724663
5-amino-2-benzyl-4-bromopyridazin-3-one
CID 125494178
4-amino-2-benzyl-5-bromopyridazin-3-one
CID 84819961
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
4-amino-2-benzyl-6-chloro-5-iodopyridazin-3-one
CID 170737097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one?
The IUPAC name of 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one (CID 21106550) is 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one is Nc1ccc(Cn2nc(Br)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one?
The InChIKey is XCSLKKAVEWBWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-14-12-3-1-2-4-13(12)15(20)19(18-14)9-10-5-7-11(17)8-6-10/h1-8H,9,17H2.
What are the key properties of 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one?
2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one has a molecular weight of 330.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-4-bromophthalazin-1-one is sourced from PubChem (CID 21106550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).