4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile

C14H16BrN3 — CID 43722925

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
SMILESN#Cc1ccc(NC2CN3CCC2CC3)c(Br)c1
InChIInChI=1S/C14H16BrN3/c15-12-7-10(8-16)1-2-13(12)17-14-9-18-5-3-11(14)4-6-18/h1-2,7,11,14,17H,3-6,9H2
InChIKeyIZCABALDGMJRAS-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.83
Rot. Bonds2

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile (PubChem CID 43722925) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
PubChem CID43722925
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
SMILESN#Cc1ccc(NC2CN3CCC2CC3)c(Br)c1
InChIInChI=1S/C14H16BrN3/c15-12-7-10(8-16)1-2-13(12)17-14-9-18-5-3-11(14)4-6-18/h1-2,7,11,14,17H,3-6,9H2
InChIKeyIZCABALDGMJRAS-UHFFFAOYSA-N
XLogP2.83
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile (CID 43722925) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile is N#Cc1ccc(NC2CN3CCC2CC3)c(Br)c1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile?
The InChIKey is IZCABALDGMJRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-12-7-10(8-16)1-2-13(12)17-14-9-18-5-3-11(14)4-6-18/h1-2,7,11,14,17H,3-6,9H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile has a molecular weight of 306.21 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile is sourced from PubChem (CID 43722925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).