5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one

C12H16BrN3O — CID 115641071

IUPAC5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CC3CCC2C3)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-16-12(17)11(13)10(6-14-16)15-9-5-7-2-3-8(9)4-7/h6-9,15H,2-5H2,1H3
InChIKeyLHDFELAJIOYOHF-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.14
Rot. Bonds2

About 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one

5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one (PubChem CID 115641071) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one
PubChem CID115641071
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CC3CCC2C3)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-16-12(17)11(13)10(6-14-16)15-9-5-7-2-3-8(9)4-7/h6-9,15H,2-5H2,1H3
InChIKeyLHDFELAJIOYOHF-UHFFFAOYSA-N
XLogP2.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one (CID 115641071) is 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one is Cn1ncc(NC2CC3CCC2C3)c(Br)c1=O.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one?
The InChIKey is LHDFELAJIOYOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-16-12(17)11(13)10(6-14-16)15-9-5-7-2-3-8(9)4-7/h6-9,15H,2-5H2,1H3.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one?
5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 115641071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).