4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one

C9H12BrClN2O — CID 19081406

IUPAC4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-9(2,3)13-8(14)6(4-10)7(11)5-12-13/h5H,4H2,1-3H3
InChIKeyKHLLLRPZZWLMLY-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.55
Rot. Bonds1

About 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one

4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one (PubChem CID 19081406) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one.

Molecular Properties

Compound Name4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one
PubChem CID19081406
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(Cl)c(CBr)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-9(2,3)13-8(14)6(4-10)7(11)5-12-13/h5H,4H2,1-3H3
InChIKeyKHLLLRPZZWLMLY-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one?
The IUPAC name of 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one (CID 19081406) is 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one.
What is the SMILES notation for 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one?
The canonical SMILES for 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one is CC(C)(C)n1ncc(Cl)c(CBr)c1=O.
What is the InChIKey of 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one?
The InChIKey is KHLLLRPZZWLMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-9(2,3)13-8(14)6(4-10)7(11)5-12-13/h5H,4H2,1-3H3.
What are the key properties of 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one?
4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one has a molecular weight of 279.56 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-tert-butyl-5-chloropyridazin-3-one is sourced from PubChem (CID 19081406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).