(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone

C15H17BrClNO — CID 65309274

IUPAC(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H17BrClNO/c1-9-2-3-10(16)6-14(9)15(19)18-12-4-5-13(18)8-11(17)7-12/h2-3,6,11-13H,4-5,7-8H2,1H3
InChIKeyXWYDPELOSXITNO-UHFFFAOYSA-N
MW342.66 g/mol
LogP4.13
Rot. Bonds1

About (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone

(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 65309274) has the molecular formula C15H17BrClNO and a molecular weight of 342.66 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID65309274
Molecular FormulaC15H17BrClNO
Molecular Weight342.66 g/mol
Exact Mass341.02
IUPAC Name(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H17BrClNO/c1-9-2-3-10(16)6-14(9)15(19)18-12-4-5-13(18)8-11(17)7-12/h2-3,6,11-13H,4-5,7-8H2,1H3
InChIKeyXWYDPELOSXITNO-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 54.13
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 (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 65309274) is (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone is Cc1ccc(Br)cc1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is XWYDPELOSXITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO/c1-9-2-3-10(16)6-14(9)15(19)18-12-4-5-13(18)8-11(17)7-12/h2-3,6,11-13H,4-5,7-8H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 342.66 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 65309274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).