4-bromo-6-tert-butyl-3,4-dihydropyridine

C9H14BrN — CID 123301541

IUPAC4-bromo-6-tert-butyl-3,4-dihydropyridine
SMILESCC(C)(C)C1=CC(Br)CC=N1
InChIInChI=1S/C9H14BrN/c1-9(2,3)8-6-7(10)4-5-11-8/h5-7H,4H2,1-3H3
InChIKeyRDIZEBIHBFILFT-UHFFFAOYSA-N
MW216.12 g/mol
LogP3.15
Rot. Bonds

About 4-bromo-6-tert-butyl-3,4-dihydropyridine

4-bromo-6-tert-butyl-3,4-dihydropyridine (PubChem CID 123301541) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 4-bromo-6-tert-butyl-3,4-dihydropyridine.

Molecular Properties

Compound Name4-bromo-6-tert-butyl-3,4-dihydropyridine
PubChem CID123301541
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name4-bromo-6-tert-butyl-3,4-dihydropyridine
SMILESCC(C)(C)C1=CC(Br)CC=N1
InChIInChI=1S/C9H14BrN/c1-9(2,3)8-6-7(10)4-5-11-8/h5-7H,4H2,1-3H3
InChIKeyRDIZEBIHBFILFT-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

Computed Properties (RDKit)

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

Analyze 4-bromo-6-tert-butyl-3,4-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate
CID 167035132
4-methyl-3,4-dihydropyridin-6-amine
CID 89299127
2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole
CID 158012129
3-propan-2-yl-3,4-dihydropyrrol-2-one
CID 169094910
2-tert-butyl-4H-azepine
CID 123785365
5-tert-butyl-4-propan-2-yl-3H-pyrrole
CID 134237221
5-bromo-1-tert-butylcyclohexa-1,3-diene
CID 173042940
1-tert-butyl-4-methylcyclopentene
CID 13234608
(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 14143771
6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
CID 170286947
(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one
CID 124894653
5-tert-butyl-6-methyl-1,4,5,6-tetrahydrodiazepin-7-one
CID 123685178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-tert-butyl-3,4-dihydropyridine?
The IUPAC name of 4-bromo-6-tert-butyl-3,4-dihydropyridine (CID 123301541) is 4-bromo-6-tert-butyl-3,4-dihydropyridine.
What is the SMILES notation for 4-bromo-6-tert-butyl-3,4-dihydropyridine?
The canonical SMILES for 4-bromo-6-tert-butyl-3,4-dihydropyridine is CC(C)(C)C1=CC(Br)CC=N1.
What is the InChIKey of 4-bromo-6-tert-butyl-3,4-dihydropyridine?
The InChIKey is RDIZEBIHBFILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN/c1-9(2,3)8-6-7(10)4-5-11-8/h5-7H,4H2,1-3H3.
What are the key properties of 4-bromo-6-tert-butyl-3,4-dihydropyridine?
4-bromo-6-tert-butyl-3,4-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 4-bromo-6-tert-butyl-3,4-dihydropyridine is sourced from PubChem (CID 123301541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).