4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one

C9H13BrN2O — CID 82443132

IUPAC4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(CBr)c(=O)n(C)n1
InChIInChI=1S/C9H13BrN2O/c1-6(2)8-4-7(5-10)9(13)12(3)11-8/h4,6H,5H2,1-3H3
InChIKeyRHQQSMRCMWJVGB-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.80
Rot. Bonds2

About 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one

4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one (PubChem CID 82443132) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one
PubChem CID82443132
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(CBr)c(=O)n(C)n1
InChIInChI=1S/C9H13BrN2O/c1-6(2)8-4-7(5-10)9(13)12(3)11-8/h4,6H,5H2,1-3H3
InChIKeyRHQQSMRCMWJVGB-UHFFFAOYSA-N
XLogP1.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443355
2-methyl-4-[(2-methylpropylamino)methyl]-6-propan-2-ylpyridazin-3-one
CID 82443125
4-[(butan-2-ylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one
CID 82443126
4-[(cyclopropylamino)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one
CID 82443123
2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide
CID 82443129
1,5-dimethyl-3-propan-2-ylpyrazole
CID 10796815
4-[amino-(4-ethylphenyl)methyl]-2-methyl-6-propan-2-ylpyridazin-3-one
CID 82443142
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethanone
CID 82376195
2-methyl-4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-6-propan-2-ylpyridazin-3-one
CID 82443164
4-[(2-methylpropylamino)methyl]-6-propan-2-yl-2-propylpyridazin-3-one
CID 82443259
2,6-dimethyl-4-[(2-methylpropylamino)methyl]pyridazin-3-one
CID 82442625
(1S)-1-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethanamine
CID 96738058

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one (CID 82443132) is 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one is CC(C)c1cc(CBr)c(=O)n(C)n1.
What is the InChIKey of 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one?
The InChIKey is RHQQSMRCMWJVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6(2)8-4-7(5-10)9(13)12(3)11-8/h4,6H,5H2,1-3H3.
What are the key properties of 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one?
4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one has a molecular weight of 245.12 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 82443132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).