(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone

C18H18BrNO — CID 80670248

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C18H18BrNO/c19-15-10-16-7-8-17(11-15)20(16)18(21)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-17H,7-8,10-11H2
InChIKeyPWUPGLOCHSIKOE-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.37
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone (PubChem CID 80670248) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
PubChem CID80670248
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C18H18BrNO/c19-15-10-16-7-8-17(11-15)20(16)18(21)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-17H,7-8,10-11H2
InChIKeyPWUPGLOCHSIKOE-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone (CID 80670248) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone?
The InChIKey is PWUPGLOCHSIKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c19-15-10-16-7-8-17(11-15)20(16)18(21)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-17H,7-8,10-11H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone has a molecular weight of 344.25 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 80670248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).