5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one

C9H12Cl2N2O — CID 23039521

IUPAC5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one
SMILESCc1c(Cl)cnn(CC(C)(C)Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-6-7(10)4-12-13(8(6)14)5-9(2,3)11/h4H,5H2,1-3H3
InChIKeyHFMNEWBMFXDLDU-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.22
Rot. Bonds2

About 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one

5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one (PubChem CID 23039521) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one
PubChem CID23039521
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one
SMILESCc1c(Cl)cnn(CC(C)(C)Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-6-7(10)4-12-13(8(6)14)5-9(2,3)11/h4H,5H2,1-3H3
InChIKeyHFMNEWBMFXDLDU-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.22
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 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one?
The IUPAC name of 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one (CID 23039521) is 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one?
The canonical SMILES for 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one is Cc1c(Cl)cnn(CC(C)(C)Cl)c1=O.
What is the InChIKey of 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one?
The InChIKey is HFMNEWBMFXDLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-6-7(10)4-12-13(8(6)14)5-9(2,3)11/h4H,5H2,1-3H3.
What are the key properties of 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one?
5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one has a molecular weight of 235.11 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one is sourced from PubChem (CID 23039521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).