5-bromo-2-tert-butyl-2,3-dihydropyridine

C9H14BrN — CID 126701592

IUPAC5-bromo-2-tert-butyl-2,3-dihydropyridine
SMILESCC(C)(C)C1CC=C(Br)C=N1
InChIInChI=1S/C9H14BrN/c1-9(2,3)8-5-4-7(10)6-11-8/h4,6,8H,5H2,1-3H3
InChIKeyKTRXILWESXLHGD-UHFFFAOYSA-N
MW216.12 g/mol
LogP3.15
Rot. Bonds

About 5-bromo-2-tert-butyl-2,3-dihydropyridine

5-bromo-2-tert-butyl-2,3-dihydropyridine (PubChem CID 126701592) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-2,3-dihydropyridine.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-2,3-dihydropyridine
PubChem CID126701592
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name5-bromo-2-tert-butyl-2,3-dihydropyridine
SMILESCC(C)(C)C1CC=C(Br)C=N1
InChIInChI=1S/C9H14BrN/c1-9(2,3)8-5-4-7(10)6-11-8/h4,6,8H,5H2,1-3H3
InChIKeyKTRXILWESXLHGD-UHFFFAOYSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-2,3-dihydropyridine?
The IUPAC name of 5-bromo-2-tert-butyl-2,3-dihydropyridine (CID 126701592) is 5-bromo-2-tert-butyl-2,3-dihydropyridine.
What is the SMILES notation for 5-bromo-2-tert-butyl-2,3-dihydropyridine?
The canonical SMILES for 5-bromo-2-tert-butyl-2,3-dihydropyridine is CC(C)(C)C1CC=C(Br)C=N1.
What is the InChIKey of 5-bromo-2-tert-butyl-2,3-dihydropyridine?
The InChIKey is KTRXILWESXLHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN/c1-9(2,3)8-5-4-7(10)6-11-8/h4,6,8H,5H2,1-3H3.
What are the key properties of 5-bromo-2-tert-butyl-2,3-dihydropyridine?
5-bromo-2-tert-butyl-2,3-dihydropyridine has a molecular weight of 216.12 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-2,3-dihydropyridine is sourced from PubChem (CID 126701592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).