3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one

C14H12F2N2O3 — CID 58072374

IUPAC3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2ccccc2OC(F)F)cc(C)c1=O
InChIInChI=1S/C14H12F2N2O3/c1-8-7-18(17-12(9(2)19)13(8)20)10-5-3-4-6-11(10)21-14(15)16/h3-7,14H,1-2H3
InChIKeyGKLMBTXIDKDDHC-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.34
Rot. Bonds4

About 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one

3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one (PubChem CID 58072374) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
PubChem CID58072374
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2ccccc2OC(F)F)cc(C)c1=O
InChIInChI=1S/C14H12F2N2O3/c1-8-7-18(17-12(9(2)19)13(8)20)10-5-3-4-6-11(10)21-14(15)16/h3-7,14H,1-2H3
InChIKeyGKLMBTXIDKDDHC-UHFFFAOYSA-N
XLogP2.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
The IUPAC name of 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one (CID 58072374) is 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
The canonical SMILES for 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one is CC(=O)c1nn(-c2ccccc2OC(F)F)cc(C)c1=O.
What is the InChIKey of 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
The InChIKey is GKLMBTXIDKDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8-7-18(17-12(9(2)19)13(8)20)10-5-3-4-6-11(10)21-14(15)16/h3-7,14H,1-2H3.
What are the key properties of 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one?
3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one has a molecular weight of 294.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one is sourced from PubChem (CID 58072374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).