4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one

C6H5BrF2N2O2 — CID 11565090

IUPAC4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one
SMILESCn1ncc(OC(F)F)c(Br)c1=O
InChIInChI=1S/C6H5BrF2N2O2/c1-11-5(12)4(7)3(2-10-11)13-6(8)9/h2,6H,1H3
InChIKeyJTMMGDJQCWHCPJ-UHFFFAOYSA-N
MW255.02 g/mol
LogP1.14
Rot. Bonds2

About 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one

4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one (PubChem CID 11565090) has the molecular formula C6H5BrF2N2O2 and a molecular weight of 255.02 g/mol. Its IUPAC name is 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one
PubChem CID11565090
Molecular FormulaC6H5BrF2N2O2
Molecular Weight255.02 g/mol
Exact Mass253.95
IUPAC Name4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one
SMILESCn1ncc(OC(F)F)c(Br)c1=O
InChIInChI=1S/C6H5BrF2N2O2/c1-11-5(12)4(7)3(2-10-11)13-6(8)9/h2,6H,1H3
InChIKeyJTMMGDJQCWHCPJ-UHFFFAOYSA-N
XLogP1.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.02
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one (CID 11565090) is 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one is Cn1ncc(OC(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one?
The InChIKey is JTMMGDJQCWHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF2N2O2/c1-11-5(12)4(7)3(2-10-11)13-6(8)9/h2,6H,1H3.
What are the key properties of 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one?
4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one has a molecular weight of 255.02 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(difluoromethoxy)-2-methylpyridazin-3-one is sourced from PubChem (CID 11565090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).