3-bromo-4,6-dimethyl-3,4-dihydropyridine

C7H10BrN — CID 142166815

IUPAC3-bromo-4,6-dimethyl-3,4-dihydropyridine
SMILESCC1=CC(C)C(Br)C=N1
InChIInChI=1S/C7H10BrN/c1-5-3-6(2)9-4-7(5)8/h3-5,7H,1-2H3
InChIKeyBLPTXWMTHXRYAW-UHFFFAOYSA-N
MW188.07 g/mol
LogP2.37
Rot. Bonds

About 3-bromo-4,6-dimethyl-3,4-dihydropyridine

3-bromo-4,6-dimethyl-3,4-dihydropyridine (PubChem CID 142166815) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 3-bromo-4,6-dimethyl-3,4-dihydropyridine.

Molecular Properties

Compound Name3-bromo-4,6-dimethyl-3,4-dihydropyridine
PubChem CID142166815
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name3-bromo-4,6-dimethyl-3,4-dihydropyridine
SMILESCC1=CC(C)C(Br)C=N1
InChIInChI=1S/C7H10BrN/c1-5-3-6(2)9-4-7(5)8/h3-5,7H,1-2H3
InChIKeyBLPTXWMTHXRYAW-UHFFFAOYSA-N
XLogP2.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,6-dimethyl-3,4-dihydropyridine?
The IUPAC name of 3-bromo-4,6-dimethyl-3,4-dihydropyridine (CID 142166815) is 3-bromo-4,6-dimethyl-3,4-dihydropyridine.
What is the SMILES notation for 3-bromo-4,6-dimethyl-3,4-dihydropyridine?
The canonical SMILES for 3-bromo-4,6-dimethyl-3,4-dihydropyridine is CC1=CC(C)C(Br)C=N1.
What is the InChIKey of 3-bromo-4,6-dimethyl-3,4-dihydropyridine?
The InChIKey is BLPTXWMTHXRYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c1-5-3-6(2)9-4-7(5)8/h3-5,7H,1-2H3.
What are the key properties of 3-bromo-4,6-dimethyl-3,4-dihydropyridine?
3-bromo-4,6-dimethyl-3,4-dihydropyridine has a molecular weight of 188.07 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-dimethyl-3,4-dihydropyridine is sourced from PubChem (CID 142166815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).