2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one

C11H8BrIN2O — CID 114553473

IUPAC2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1cccc(Br)c1
InChIInChI=1S/C11H8BrIN2O/c12-9-3-1-2-8(4-9)7-15-11(16)5-10(13)6-14-15/h1-6H,7H2
InChIKeyKGWAZMBYHLZBRF-UHFFFAOYSA-N
MW391.01 g/mol
LogP2.66
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one

2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one (PubChem CID 114553473) has the molecular formula C11H8BrIN2O and a molecular weight of 391.01 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
PubChem CID114553473
Molecular FormulaC11H8BrIN2O
Molecular Weight391.01 g/mol
Exact Mass389.89
IUPAC Name2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1cccc(Br)c1
InChIInChI=1S/C11H8BrIN2O/c12-9-3-1-2-8(4-9)7-15-11(16)5-10(13)6-14-15/h1-6H,7H2
InChIKeyKGWAZMBYHLZBRF-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.01
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methyl]-5-iodopyridazin-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

Related Compounds

2-[(3-bromophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218557
2-[(4-chlorophenyl)methyl]-5-iodopyridazin-3-one
CID 114553418
2-[(3-bromophenyl)methyl]-5-(2-methylpropylamino)pyridazin-3-one
CID 103221567
2-[(3-bromophenyl)methyl]-5-(cyclobutylamino)pyridazin-3-one
CID 103220543
5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 114553349
2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
CID 114553462
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
5-iodo-2-[(6-methoxy-2-pyridinyl)methyl]pyridazin-3-one
CID 114553619
[1-[(3-bromophenyl)methyl]-5-chloropyrazol-4-yl]methanol
CID 115068526
4-(bromomethyl)-1-[(3-bromophenyl)methyl]-5-propan-2-ylpyrazole
CID 66437746
5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 63276647
5-iodo-2-(1,2-oxazol-5-ylmethyl)pyridazin-3-one
CID 114553382

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one (CID 114553473) is 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one is O=c1cc(I)cnn1Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one?
The InChIKey is KGWAZMBYHLZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrIN2O/c12-9-3-1-2-8(4-9)7-15-11(16)5-10(13)6-14-15/h1-6H,7H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one?
2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one has a molecular weight of 391.01 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 114553473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).