N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide

C15H19N3O — CID 128861969

IUPACN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide
SMILESCc1ccc(C(=O)NCC2CC3C=CC2CC3)nn1
InChIInChI=1S/C15H19N3O/c1-10-2-7-14(18-17-10)15(19)16-9-13-8-11-3-5-12(13)6-4-11/h2-3,5,7,11-13H,4,6,8-9H2,1H3,(H,16,19)
InChIKeyFPTQSRBZUQMYTR-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.12
Rot. Bonds3

About N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide

N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide (PubChem CID 128861969) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide
PubChem CID128861969
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC NameN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide
SMILESCc1ccc(C(=O)NCC2CC3C=CC2CC3)nn1
InChIInChI=1S/C15H19N3O/c1-10-2-7-14(18-17-10)15(19)16-9-13-8-11-3-5-12(13)6-4-11/h2-3,5,7,11-13H,4,6,8-9H2,1H3,(H,16,19)
InChIKeyFPTQSRBZUQMYTR-UHFFFAOYSA-N
XLogP2.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide (CID 128861969) is N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide is Cc1ccc(C(=O)NCC2CC3C=CC2CC3)nn1.
What is the InChIKey of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide?
The InChIKey is FPTQSRBZUQMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-2-7-14(18-17-10)15(19)16-9-13-8-11-3-5-12(13)6-4-11/h2-3,5,7,11-13H,4,6,8-9H2,1H3,(H,16,19).
What are the key properties of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide?
N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-6-methylpyridazine-3-carboxamide is sourced from PubChem (CID 128861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).