N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide

C14H17BrN2O — CID 11461014

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
InChIKeyBXVSCDNQMVRJHW-ZDUSSCGKSA-N
MW309.21 g/mol
LogP2.27
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide (PubChem CID 11461014) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide
PubChem CID11461014
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
InChIKeyBXVSCDNQMVRJHW-ZDUSSCGKSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide (CID 11461014) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc(Br)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide?
The InChIKey is BXVSCDNQMVRJHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide has a molecular weight of 309.21 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromobenzamide is sourced from PubChem (CID 11461014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).