2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one

C9H11Br2ClN2O — CID 19081403

IUPAC2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(Cl)c(C(Br)Br)c1=O
InChIInChI=1S/C9H11Br2ClN2O/c1-9(2,3)14-8(15)6(7(10)11)5(12)4-13-14/h4,7H,1-3H3
InChIKeyIRANVVCBOYGSGF-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.44
Rot. Bonds1

About 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one

2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one (PubChem CID 19081403) has the molecular formula C9H11Br2ClN2O and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one
PubChem CID19081403
Molecular FormulaC9H11Br2ClN2O
Molecular Weight358.46 g/mol
Exact Mass355.89
IUPAC Name2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(Cl)c(C(Br)Br)c1=O
InChIInChI=1S/C9H11Br2ClN2O/c1-9(2,3)14-8(15)6(7(10)11)5(12)4-13-14/h4,7H,1-3H3
InChIKeyIRANVVCBOYGSGF-UHFFFAOYSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.44
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

2-tert-butyl-5-chloro-4-methylpyridazin-3-(2H)-one
CID 13822264
4-(Bromomethyl)-5-chloro-2-methylpyridazin-3-one
CID 19081370
2-tert-butyl-4-bromomethyl-5-chloro 3(2H)-pyridazinone
CID 19081406
4-(Bromomethyl)-2-tert-butyl-5-methylpyridazin-3-one
CID 156230264
(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide
CID 163947034
5-Chloro-4-methyl-2-(2-methylbutan-2-yl)pyridazin-3-one
CID 163963545
5-Bromo-2-tert-butyl-4-chloropyridazin-3-one
CID 85799540
4-(Bromomethyl)-2-tert-butylpyridazin-3-one
CID 172417113

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one (CID 19081403) is 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one is CC(C)(C)n1ncc(Cl)c(C(Br)Br)c1=O.
What is the InChIKey of 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one?
The InChIKey is IRANVVCBOYGSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2ClN2O/c1-9(2,3)14-8(15)6(7(10)11)5(12)4-13-14/h4,7H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one?
2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one has a molecular weight of 358.46 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-4-(dibromomethyl)pyridazin-3-one is sourced from PubChem (CID 19081403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).