(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone

C14H15BrINO — CID 80677856

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C14H15BrINO/c15-10-7-12-4-5-13(8-10)17(12)14(18)9-2-1-3-11(16)6-9/h1-3,6,10,12-13H,4-5,7-8H2
InChIKeyWVMPOTWYONBMCW-UHFFFAOYSA-N
MW420.09 g/mol
LogP3.82
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone (PubChem CID 80677856) has the molecular formula C14H15BrINO and a molecular weight of 420.09 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone
PubChem CID80677856
Molecular FormulaC14H15BrINO
Molecular Weight420.09 g/mol
Exact Mass418.94
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C14H15BrINO/c15-10-7-12-4-5-13(8-10)17(12)14(18)9-2-1-3-11(16)6-9/h1-3,6,10,12-13H,4-5,7-8H2
InChIKeyWVMPOTWYONBMCW-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
CID 80670248
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-(3-iodophenyl)methanone
CID 103715014
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
CID 81307421
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 80677674
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
CID 80678705
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzenecarbothioamide
CID 63769125
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63763140
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone (CID 80677856) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone?
The InChIKey is WVMPOTWYONBMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrINO/c15-10-7-12-4-5-13(8-10)17(12)14(18)9-2-1-3-11(16)6-9/h1-3,6,10,12-13H,4-5,7-8H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone has a molecular weight of 420.09 g/mol, XLogP of 3.82, 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)-(3-iodophenyl)methanone is sourced from PubChem (CID 80677856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).