3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one

C9H11ClF2N2O — CID 67759428

IUPAC3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one
SMILESCCCCc1n[nH]c(=O)c(C(F)F)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-2-3-4-5-7(10)6(8(11)12)9(15)14-13-5/h8H,2-4H2,1H3,(H,14,15)
InChIKeyBSFMWYMPEGAKNS-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.70
Rot. Bonds4

About 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one

3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one (PubChem CID 67759428) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one
PubChem CID67759428
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one
SMILESCCCCc1n[nH]c(=O)c(C(F)F)c1Cl
InChIInChI=1S/C9H11ClF2N2O/c1-2-3-4-5-7(10)6(8(11)12)9(15)14-13-5/h8H,2-4H2,1H3,(H,14,15)
InChIKeyBSFMWYMPEGAKNS-UHFFFAOYSA-N
XLogP2.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one (CID 67759428) is 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one is CCCCc1n[nH]c(=O)c(C(F)F)c1Cl.
What is the InChIKey of 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one?
The InChIKey is BSFMWYMPEGAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c1-2-3-4-5-7(10)6(8(11)12)9(15)14-13-5/h8H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one?
3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one has a molecular weight of 236.65 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chloro-5-(difluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 67759428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).