1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone

C13H20BrNO — CID 45101642

IUPAC1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCC2=C(CBr)C[C@@H](C)C[C@H]21
InChIInChI=1S/C13H20BrNO/c1-9-6-11(8-14)12-4-3-5-15(10(2)16)13(12)7-9/h9,13H,3-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyOAYZBCWGYDBJDF-NOZJJQNGSA-N
MW286.21 g/mol
LogP3.12
Rot. Bonds1

About 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone

1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone (PubChem CID 45101642) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
PubChem CID45101642
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCC2=C(CBr)C[C@@H](C)C[C@H]21
InChIInChI=1S/C13H20BrNO/c1-9-6-11(8-14)12-4-3-5-15(10(2)16)13(12)7-9/h9,13H,3-8H2,1-2H3/t9-,13-/m1/s1
InChIKeyOAYZBCWGYDBJDF-NOZJJQNGSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone (CID 45101642) is 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCC2=C(CBr)C[C@@H](C)C[C@H]21.
What is the InChIKey of 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
The InChIKey is OAYZBCWGYDBJDF-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9-6-11(8-14)12-4-3-5-15(10(2)16)13(12)7-9/h9,13H,3-8H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone has a molecular weight of 286.21 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aR)-5-(bromomethyl)-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 45101642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).