3-bromo-2-chloro-5-methyl-2,3-dihydropyridine

C6H7BrClN — CID 163534781

IUPAC3-bromo-2-chloro-5-methyl-2,3-dihydropyridine
SMILESCC1=CC(Br)C(Cl)N=C1
InChIInChI=1S/C6H7BrClN/c1-4-2-5(7)6(8)9-3-4/h2-3,5-6H,1H3
InChIKeyDWANQAOVHJUDFC-UHFFFAOYSA-N
MW208.49 g/mol
LogP2.35
Rot. Bonds

About 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine

3-bromo-2-chloro-5-methyl-2,3-dihydropyridine (PubChem CID 163534781) has the molecular formula C6H7BrClN and a molecular weight of 208.49 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name3-bromo-2-chloro-5-methyl-2,3-dihydropyridine
PubChem CID163534781
Molecular FormulaC6H7BrClN
Molecular Weight208.49 g/mol
Exact Mass206.95
IUPAC Name3-bromo-2-chloro-5-methyl-2,3-dihydropyridine
SMILESCC1=CC(Br)C(Cl)N=C1
InChIInChI=1S/C6H7BrClN/c1-4-2-5(7)6(8)9-3-4/h2-3,5-6H,1H3
InChIKeyDWANQAOVHJUDFC-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.49
LogP ≤ 52.35
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

2-Chloro-3-fluoro-5-methyl-2,3-dihydropyridine
CID 89289661
(3R)-2-chloro-3,5-dimethyl-2,3-dihydropyridine
CID 68202899
2,3-Dichloro-5-methyl-2,3-dihydropyridine
CID 90751600
5-Bromo-2-chloro-2,3-dihydropyridine
CID 123287322
3-Bromo-2-chloro-2,3-dihydropyridine
CID 123929215
2-Chloro-5-methyl-2,3-dihydropyridine
CID 124007981
4-(Bromomethyl)-2-chloro-2,3-dihydropyridine
CID 139323212
(3S)-5-(chloromethyl)-3-methyl-2,3-dihydropyridine
CID 145606001
3-bromo-5-chloro-3-methyl-2H-pyridine
CID 176023027

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine?
The IUPAC name of 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine (CID 163534781) is 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine.
What is the SMILES notation for 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine?
The canonical SMILES for 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine is CC1=CC(Br)C(Cl)N=C1.
What is the InChIKey of 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine?
The InChIKey is DWANQAOVHJUDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrClN/c1-4-2-5(7)6(8)9-3-4/h2-3,5-6H,1H3.
What are the key properties of 3-bromo-2-chloro-5-methyl-2,3-dihydropyridine?
3-bromo-2-chloro-5-methyl-2,3-dihydropyridine has a molecular weight of 208.49 g/mol, XLogP of 2.35, 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-5-methyl-2,3-dihydropyridine is sourced from PubChem (CID 163534781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).