5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one

C15H15BrN2O2 — CID 118938022

IUPAC5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one
SMILESO=c1cc(Br)c(-c2ccccc2)nn1C1CCCCO1
InChIInChI=1S/C15H15BrN2O2/c16-12-10-13(19)18(14-8-4-5-9-20-14)17-15(12)11-6-2-1-3-7-11/h1-3,6-7,10,14H,4-5,8-9H2
InChIKeyCCKZZVRHXXPINE-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.37
Rot. Bonds2

About 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one

5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one (PubChem CID 118938022) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one
PubChem CID118938022
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one
SMILESO=c1cc(Br)c(-c2ccccc2)nn1C1CCCCO1
InChIInChI=1S/C15H15BrN2O2/c16-12-10-13(19)18(14-8-4-5-9-20-14)17-15(12)11-6-2-1-3-7-11/h1-3,6-7,10,14H,4-5,8-9H2
InChIKeyCCKZZVRHXXPINE-UHFFFAOYSA-N
XLogP3.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one?
The IUPAC name of 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one (CID 118938022) is 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one?
The canonical SMILES for 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one is O=c1cc(Br)c(-c2ccccc2)nn1C1CCCCO1.
What is the InChIKey of 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one?
The InChIKey is CCKZZVRHXXPINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-12-10-13(19)18(14-8-4-5-9-20-14)17-15(12)11-6-2-1-3-7-11/h1-3,6-7,10,14H,4-5,8-9H2.
What are the key properties of 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one?
5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one has a molecular weight of 335.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-2-yl)-6-phenylpyridazin-3-one is sourced from PubChem (CID 118938022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).