4-(6-Bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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Basic information

CAS: 883789-93-3
Standard SMILES: CC1=C(C#N)C(c2cccc(Br)n2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: UDHARPKFPPJRAT-UHFFFAOYSA-N
Molecular formula: C18H18BrN3O
Average molar mass: 372.3 g/mol
Monoisotopic mass: 371.06332

Names & identifiers

Preferred name: 4-(6-Bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
IUPAC: 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

Names & synonyms

GEO-03515AKOS0244190224-(6-BROMO-2-PYRIDINYL)-2,7,7-TRIMETHYL-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE4-(6-Bromopyridin-2-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Database identifiers

CAS: 883789-93-3
PubChem CID: 5216664
EC Number: 146-273-0

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 65.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 23
Formal charge: 0
Complexity: 652

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Compound notes

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