5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one

C12H11BrN2O2 — CID 82445918

IUPAC5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1cccc(-c2cc(CBr)c(=O)[nH]n2)c1
InChIInChI=1S/C12H11BrN2O2/c1-17-10-4-2-3-8(5-10)11-6-9(7-13)12(16)15-14-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIEEUEAGXIVFDEL-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.34
Rot. Bonds3

About 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one

5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one (PubChem CID 82445918) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one
PubChem CID82445918
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1cccc(-c2cc(CBr)c(=O)[nH]n2)c1
InChIInChI=1S/C12H11BrN2O2/c1-17-10-4-2-3-8(5-10)11-6-9(7-13)12(16)15-14-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIEEUEAGXIVFDEL-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-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

3-(4-methoxyphenyl)-5-[(propan-2-ylamino)methyl]-1H-pyridazin-6-one
CID 82446062
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
(1S)-1-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]ethanamine
CID 82393432
5-(5-amino-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one
CID 82445927
3-(3-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135421750
5-(1,1-difluoroethyl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 142088621
5-(furan-2-yl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 73052635
3-(bromomethyl)-4-(3-methoxyphenyl)pyridine
CID 115824632
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
4-(chloromethyl)-6-(3-methoxyphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82447397
5-[(2-methoxyethylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445389
5-(aminomethyl)-3-phenyl-1H-pyridazin-6-one
CID 82445397

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one (CID 82445918) is 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one is COc1cccc(-c2cc(CBr)c(=O)[nH]n2)c1.
What is the InChIKey of 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is IEEUEAGXIVFDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-17-10-4-2-3-8(5-10)11-6-9(7-13)12(16)15-14-11/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one?
5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 295.14 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).