3-bromo-2-chloro-2,3-dihydropyridine

C5H5BrClN — CID 123929215

IUPAC3-bromo-2-chloro-2,3-dihydropyridine
SMILESClC1N=CC=CC1Br
InChIInChI=1S/C5H5BrClN/c6-4-2-1-3-8-5(4)7/h1-5H
InChIKeyQJDSIEOOFJCLGM-UHFFFAOYSA-N
MW194.46 g/mol
LogP1.96
Rot. Bonds

About 3-bromo-2-chloro-2,3-dihydropyridine

3-bromo-2-chloro-2,3-dihydropyridine (PubChem CID 123929215) has the molecular formula C5H5BrClN and a molecular weight of 194.46 g/mol. Its IUPAC name is 3-bromo-2-chloro-2,3-dihydropyridine.

Molecular Properties

Compound Name3-bromo-2-chloro-2,3-dihydropyridine
PubChem CID123929215
Molecular FormulaC5H5BrClN
Molecular Weight194.46 g/mol
Exact Mass192.93
IUPAC Name3-bromo-2-chloro-2,3-dihydropyridine
SMILESClC1N=CC=CC1Br
InChIInChI=1S/C5H5BrClN/c6-4-2-1-3-8-5(4)7/h1-5H
InChIKeyQJDSIEOOFJCLGM-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-2,3-dihydropyridine
CID 18419471
3-Chloro-2,3-dihydropyridine
CID 20183270
2-Chloro-2,3-dihydropyridine
CID 54042964
3-Bromo-3-chloropyridine
CID 66986332
3-Bromo-6-chloro-2,3-dihydropyridine
CID 89704323
5-Bromo-2-chloro-2,3-dihydropyridine
CID 123287322
6-Bromo-3-chloro-2,3-dihydropyridine
CID 123830691
4-(Bromomethyl)-2-chloro-2,3-dihydropyridine
CID 139323212
(3R)-3-bromo-2,3-dihydropyridine
CID 145160599
3-Bromo-2-chloro-5-methyl-2,3-dihydropyridine
CID 163534781

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-2,3-dihydropyridine?
The IUPAC name of 3-bromo-2-chloro-2,3-dihydropyridine (CID 123929215) is 3-bromo-2-chloro-2,3-dihydropyridine.
What is the SMILES notation for 3-bromo-2-chloro-2,3-dihydropyridine?
The canonical SMILES for 3-bromo-2-chloro-2,3-dihydropyridine is ClC1N=CC=CC1Br.
What is the InChIKey of 3-bromo-2-chloro-2,3-dihydropyridine?
The InChIKey is QJDSIEOOFJCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClN/c6-4-2-1-3-8-5(4)7/h1-5H.
What are the key properties of 3-bromo-2-chloro-2,3-dihydropyridine?
3-bromo-2-chloro-2,3-dihydropyridine has a molecular weight of 194.46 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-2,3-dihydropyridine is sourced from PubChem (CID 123929215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).