3-bromo-2,3-dihydropyridine

C5H6BrN — CID 18419471

IUPAC3-bromo-2,3-dihydropyridine
SMILESBrC1C=CC=NC1
InChIInChI=1S/C5H6BrN/c6-5-2-1-3-7-4-5/h1-3,5H,4H2
InChIKeyYDANBUKDCCVCKP-UHFFFAOYSA-N
MW160.01 g/mol
LogP1.39
Rot. Bonds

About 3-bromo-2,3-dihydropyridine

3-bromo-2,3-dihydropyridine (PubChem CID 18419471) has the molecular formula C5H6BrN and a molecular weight of 160.01 g/mol. Its IUPAC name is 3-bromo-2,3-dihydropyridine.

Molecular Properties

Compound Name3-bromo-2,3-dihydropyridine
PubChem CID18419471
Molecular FormulaC5H6BrN
Molecular Weight160.01 g/mol
Exact Mass158.97
IUPAC Name3-bromo-2,3-dihydropyridine
SMILESBrC1C=CC=NC1
InChIInChI=1S/C5H6BrN/c6-5-2-1-3-7-4-5/h1-3,5H,4H2
InChIKeyYDANBUKDCCVCKP-UHFFFAOYSA-N
XLogP1.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 51.39
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-2,3-dihydropyridine?
The IUPAC name of 3-bromo-2,3-dihydropyridine (CID 18419471) is 3-bromo-2,3-dihydropyridine.
What is the SMILES notation for 3-bromo-2,3-dihydropyridine?
The canonical SMILES for 3-bromo-2,3-dihydropyridine is BrC1C=CC=NC1.
What is the InChIKey of 3-bromo-2,3-dihydropyridine?
The InChIKey is YDANBUKDCCVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN/c6-5-2-1-3-7-4-5/h1-3,5H,4H2.
What are the key properties of 3-bromo-2,3-dihydropyridine?
3-bromo-2,3-dihydropyridine has a molecular weight of 160.01 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-dihydropyridine is sourced from PubChem (CID 18419471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).