5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole

C13H14N4O — CID 29048579

IUPAC5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
SMILESCn1cnc(-c2noc([C@H]3C[C@@H]4C=C[C@H]3C4)n2)c1
InChIInChI=1S/C13H14N4O/c1-17-6-11(14-7-17)12-15-13(18-16-12)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3/t8-,9+,10+/m1/s1
InChIKeyKDBMDXQORREMBZ-UTLUCORTSA-N
MW242.28 g/mol
LogP2.15
Rot. Bonds2

About 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole

5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole (PubChem CID 29048579) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
PubChem CID29048579
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
SMILESCn1cnc(-c2noc([C@H]3C[C@@H]4C=C[C@H]3C4)n2)c1
InChIInChI=1S/C13H14N4O/c1-17-6-11(14-7-17)12-15-13(18-16-12)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3/t8-,9+,10+/m1/s1
InChIKeyKDBMDXQORREMBZ-UTLUCORTSA-N
XLogP2.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole (CID 29048579) is 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole is Cn1cnc(-c2noc([C@H]3C[C@@H]4C=C[C@H]3C4)n2)c1.
What is the InChIKey of 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is KDBMDXQORREMBZ-UTLUCORTSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-6-11(14-7-17)12-15-13(18-16-12)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole?
5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 242.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 29048579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).