6-bromo-3-methyl-3,4-dihydropyridine

C6H8BrN — CID 126655121

IUPAC6-bromo-3-methyl-3,4-dihydropyridine
SMILESCC1C=NC(Br)=CC1
InChIInChI=1S/C6H8BrN/c1-5-2-3-6(7)8-4-5/h3-5H,2H2,1H3
InChIKeyVVMSWSQSPVRRHN-UHFFFAOYSA-N
MW174.04 g/mol
LogP2.33
Rot. Bonds

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

6-bromo-3-methyl-3,4-dihydropyridine (PubChem CID 126655121) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 6-bromo-3-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name6-bromo-3-methyl-3,4-dihydropyridine
PubChem CID126655121
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name6-bromo-3-methyl-3,4-dihydropyridine
SMILESCC1C=NC(Br)=CC1
InChIInChI=1S/C6H8BrN/c1-5-2-3-6(7)8-4-5/h3-5H,2H2,1H3
InChIKeyVVMSWSQSPVRRHN-UHFFFAOYSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-3,4-dihydropyridine?
The IUPAC name of 6-bromo-3-methyl-3,4-dihydropyridine (CID 126655121) is 6-bromo-3-methyl-3,4-dihydropyridine.
What is the SMILES notation for 6-bromo-3-methyl-3,4-dihydropyridine?
The canonical SMILES for 6-bromo-3-methyl-3,4-dihydropyridine is CC1C=NC(Br)=CC1.
What is the InChIKey of 6-bromo-3-methyl-3,4-dihydropyridine?
The InChIKey is VVMSWSQSPVRRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c1-5-2-3-6(7)8-4-5/h3-5H,2H2,1H3.
What are the key properties of 6-bromo-3-methyl-3,4-dihydropyridine?
6-bromo-3-methyl-3,4-dihydropyridine has a molecular weight of 174.04 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-3,4-dihydropyridine is sourced from PubChem (CID 126655121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).