3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one

C10H11BrN4O2 — CID 158081158

IUPAC3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one
SMILESCc1ccc(=O)[nH]n1.O=c1ccc(CBr)n[nH]1
InChIInChI=1S/C5H5BrN2O.C5H6N2O/c6-3-4-1-2-5(9)8-7-4;1-4-2-3-5(8)7-6-4/h1-2H,3H2,(H,8,9);2-3H,1H3,(H,7,8)
InChIKeyFMYVWCQPFYRVSM-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.74
Rot. Bonds1

About 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one

3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one (PubChem CID 158081158) has the molecular formula C10H11BrN4O2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one
PubChem CID158081158
Molecular FormulaC10H11BrN4O2
Molecular Weight299.13 g/mol
Exact Mass298.01
IUPAC Name3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one
SMILESCc1ccc(=O)[nH]n1.O=c1ccc(CBr)n[nH]1
InChIInChI=1S/C5H5BrN2O.C5H6N2O/c6-3-4-1-2-5(9)8-7-4;1-4-2-3-5(8)7-6-4/h1-2H,3H2,(H,8,9);2-3H,1H3,(H,7,8)
InChIKeyFMYVWCQPFYRVSM-UHFFFAOYSA-N
XLogP0.74
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methylpyridazin-3(2H)-one monohydrobromide
CID 3024166
3-(bromomethyl)-5-(trifluoromethyl)-1H-pyridazin-6-one;3-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 160729688
6-Methylpyridazin-3-ol hydrate
CID 2774632
3-(6-oxo-1H-pyridazin-3-yl)-1H-pyridazin-6-one
CID 59140933
3-methyl-1H-pyridazin-6-one;3-propyl-1H-pyridazin-6-one
CID 67695300
6-(Bromomethyl)-2,3-dihydropyridazin-3-one
CID 69940303
3-methyl-1H-pyridazin-6-one;propane
CID 141929337
ethene;3-methyl-1H-pyridazin-6-one
CID 143240493
ethane;3-methyl-1H-pyridazin-6-one
CID 143529309
ethane;3-methyl-1H-pyridazin-6-one
CID 145701894
N-(1-bromo-2-methylpropan-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 108114298
3-(3-bromoprop-1-enyl)-1H-pyridazin-6-one
CID 169474976

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one (CID 158081158) is 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one is Cc1ccc(=O)[nH]n1.O=c1ccc(CBr)n[nH]1.
What is the InChIKey of 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one?
The InChIKey is FMYVWCQPFYRVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O.C5H6N2O/c6-3-4-1-2-5(9)8-7-4;1-4-2-3-5(8)7-6-4/h1-2H,3H2,(H,8,9);2-3H,1H3,(H,7,8).
What are the key properties of 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one?
3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one has a molecular weight of 299.13 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1H-pyridazin-6-one;3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 158081158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).