4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one

C15H23ClN2O2 — CID 166929845

IUPAC4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(C)C(C)Cc1cnn(C2CCCCO2)c(=O)c1Cl
InChIInChI=1S/C15H23ClN2O2/c1-10(2)11(3)8-12-9-17-18(15(19)14(12)16)13-6-4-5-7-20-13/h9-11,13H,4-8H2,1-3H3
InChIKeyOEMHSYBNJYISNS-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.43
Rot. Bonds4

About 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 166929845) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one
PubChem CID166929845
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one
SMILESCC(C)C(C)Cc1cnn(C2CCCCO2)c(=O)c1Cl
InChIInChI=1S/C15H23ClN2O2/c1-10(2)11(3)8-12-9-17-18(15(19)14(12)16)13-6-4-5-7-20-13/h9-11,13H,4-8H2,1-3H3
InChIKeyOEMHSYBNJYISNS-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one (CID 166929845) is 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one is CC(C)C(C)Cc1cnn(C2CCCCO2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is OEMHSYBNJYISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-10(2)11(3)8-12-9-17-18(15(19)14(12)16)13-6-4-5-7-20-13/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 298.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3-dimethylbutyl)-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 166929845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).