2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine

C11H17N — CID 59887789

IUPAC2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine
SMILESC/C(=C\C1CC=CC=N1)C(C)C
InChIInChI=1S/C11H17N/c1-9(2)10(3)8-11-6-4-5-7-12-11/h4-5,7-9,11H,6H2,1-3H3/b10-8+
InChIKeyOYXRDXKOPKRQIY-CSKARUKUSA-N
MW163.26 g/mol
LogP2.99
Rot. Bonds2

About 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine

2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine (PubChem CID 59887789) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine
PubChem CID59887789
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine
SMILESC/C(=C\C1CC=CC=N1)C(C)C
InChIInChI=1S/C11H17N/c1-9(2)10(3)8-11-6-4-5-7-12-11/h4-5,7-9,11H,6H2,1-3H3/b10-8+
InChIKeyOYXRDXKOPKRQIY-CSKARUKUSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine?
The IUPAC name of 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine (CID 59887789) is 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine.
What is the SMILES notation for 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine?
The canonical SMILES for 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine is C/C(=C\C1CC=CC=N1)C(C)C.
What is the InChIKey of 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine?
The InChIKey is OYXRDXKOPKRQIY-CSKARUKUSA-N. The full InChI is InChI=1S/C11H17N/c1-9(2)10(3)8-11-6-4-5-7-12-11/h4-5,7-9,11H,6H2,1-3H3/b10-8+.
What are the key properties of 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine?
2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine has a molecular weight of 163.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine is sourced from PubChem (CID 59887789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).