(2S)-6-bromo-2-chloro-2,5-dihydropyridine

C5H5BrClN — CID 91025947

IUPAC(2S)-6-bromo-2-chloro-2,5-dihydropyridine
SMILESCl[C@H]1C=CCC(Br)=N1
InChIInChI=1S/C5H5BrClN/c6-4-2-1-3-5(7)8-4/h1,3,5H,2H2/t5-/m1/s1
InChIKeyJDAPTUDIDOGQIT-RXMQYKEDSA-N
MW194.46 g/mol
LogP2.30
Rot. Bonds

About (2S)-6-bromo-2-chloro-2,5-dihydropyridine

(2S)-6-bromo-2-chloro-2,5-dihydropyridine (PubChem CID 91025947) has the molecular formula C5H5BrClN and a molecular weight of 194.46 g/mol. Its IUPAC name is (2S)-6-bromo-2-chloro-2,5-dihydropyridine.

Molecular Properties

Compound Name(2S)-6-bromo-2-chloro-2,5-dihydropyridine
PubChem CID91025947
Molecular FormulaC5H5BrClN
Molecular Weight194.46 g/mol
Exact Mass192.93
IUPAC Name(2S)-6-bromo-2-chloro-2,5-dihydropyridine
SMILESCl[C@H]1C=CCC(Br)=N1
InChIInChI=1S/C5H5BrClN/c6-4-2-1-3-5(7)8-4/h1,3,5H,2H2/t5-/m1/s1
InChIKeyJDAPTUDIDOGQIT-RXMQYKEDSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-2,5-dihydropyridine
CID 56630254
(2S)-2-chloro-2,5-dihydropyridine
CID 57305938
2-Chloro-2,5-dihydropyridine
CID 76503864
2,6-Dichloro-2,5-dihydropyridine
CID 91378461
5-Chloro-2,5-dihydropyridine
CID 91402937
6-Bromo-3-chloro-2,3-dihydropyridine
CID 123830691

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-2-chloro-2,5-dihydropyridine?
The IUPAC name of (2S)-6-bromo-2-chloro-2,5-dihydropyridine (CID 91025947) is (2S)-6-bromo-2-chloro-2,5-dihydropyridine.
What is the SMILES notation for (2S)-6-bromo-2-chloro-2,5-dihydropyridine?
The canonical SMILES for (2S)-6-bromo-2-chloro-2,5-dihydropyridine is Cl[C@H]1C=CCC(Br)=N1.
What is the InChIKey of (2S)-6-bromo-2-chloro-2,5-dihydropyridine?
The InChIKey is JDAPTUDIDOGQIT-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H5BrClN/c6-4-2-1-3-5(7)8-4/h1,3,5H,2H2/t5-/m1/s1.
What are the key properties of (2S)-6-bromo-2-chloro-2,5-dihydropyridine?
(2S)-6-bromo-2-chloro-2,5-dihydropyridine has a molecular weight of 194.46 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-2-chloro-2,5-dihydropyridine is sourced from PubChem (CID 91025947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).