5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one

C15H23BrN4O — CID 114438709

IUPAC5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(NC2CC3CCC2C3)c(Br)c1=O
InChIInChI=1S/C15H23BrN4O/c1-19(2)5-6-20-15(21)14(16)13(9-17-20)18-12-8-10-3-4-11(12)7-10/h9-12,18H,3-8H2,1-2H3
InChIKeyBSRJOMTURJQPCG-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.17
Rot. Bonds5

About 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one

5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one (PubChem CID 114438709) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
PubChem CID114438709
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(NC2CC3CCC2C3)c(Br)c1=O
InChIInChI=1S/C15H23BrN4O/c1-19(2)5-6-20-15(21)14(16)13(9-17-20)18-12-8-10-3-4-11(12)7-10/h9-12,18H,3-8H2,1-2H3
InChIKeyBSRJOMTURJQPCG-UHFFFAOYSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one (CID 114438709) is 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one is CN(C)CCn1ncc(NC2CC3CCC2C3)c(Br)c1=O.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The InChIKey is BSRJOMTURJQPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-19(2)5-6-20-15(21)14(16)13(9-17-20)18-12-8-10-3-4-11(12)7-10/h9-12,18H,3-8H2,1-2H3.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one has a molecular weight of 355.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanylamino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 114438709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).