2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one

C12H12BrN3O — CID 114380575

IUPAC2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(Br)cc2N)n1
InChIInChI=1S/C12H12BrN3O/c1-8-2-5-12(17)16(15-8)7-9-3-4-10(13)6-11(9)14/h2-6H,7,14H2,1H3
InChIKeyDOSWVEYYQXXKMS-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.94
Rot. Bonds2

About 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one

2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 114380575) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one
PubChem CID114380575
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(Br)cc2N)n1
InChIInChI=1S/C12H12BrN3O/c1-8-2-5-12(17)16(15-8)7-9-3-4-10(13)6-11(9)14/h2-6H,7,14H2,1H3
InChIKeyDOSWVEYYQXXKMS-UHFFFAOYSA-N
XLogP1.94
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one (CID 114380575) is 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2ccc(Br)cc2N)n1.
What is the InChIKey of 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is DOSWVEYYQXXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-8-2-5-12(17)16(15-8)7-9-3-4-10(13)6-11(9)14/h2-6H,7,14H2,1H3.
What are the key properties of 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one?
2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 294.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-bromophenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 114380575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).