4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one

C11H14BrN3O2 — CID 98849602

IUPAC4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one
SMILESCn1ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c(Br)c1=O
InChIInChI=1S/C11H14BrN3O2/c1-15-11(16)10(12)8(5-13-15)14-7-4-6-2-3-9(7)17-6/h5-7,9,14H,2-4H2,1H3/t6-,7+,9-/m1/s1
InChIKeyXWHIWTFNKLJZHZ-BKPPORCPSA-N
MW300.16 g/mol
LogP1.27
Rot. Bonds2

About 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one (PubChem CID 98849602) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one
PubChem CID98849602
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one
SMILESCn1ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c(Br)c1=O
InChIInChI=1S/C11H14BrN3O2/c1-15-11(16)10(12)8(5-13-15)14-7-4-6-2-3-9(7)17-6/h5-7,9,14H,2-4H2,1H3/t6-,7+,9-/m1/s1
InChIKeyXWHIWTFNKLJZHZ-BKPPORCPSA-N
XLogP1.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one (CID 98849602) is 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one is Cn1ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one?
The InChIKey is XWHIWTFNKLJZHZ-BKPPORCPSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-15-11(16)10(12)8(5-13-15)14-7-4-6-2-3-9(7)17-6/h5-7,9,14H,2-4H2,1H3/t6-,7+,9-/m1/s1.
What are the key properties of 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one has a molecular weight of 300.16 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 98849602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).