2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile

C15H18BrN3 — CID 114894198

IUPAC2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC2CCCC(N)C2C1
InChIInChI=1S/C15H18BrN3/c16-12-4-5-15(11(6-12)7-17)19-8-10-2-1-3-14(18)13(10)9-19/h4-6,10,13-14H,1-3,8-9,18H2
InChIKeyWKDZVTMDQCJZRZ-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.88
Rot. Bonds1

About 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile

2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile (PubChem CID 114894198) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile
PubChem CID114894198
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC2CCCC(N)C2C1
InChIInChI=1S/C15H18BrN3/c16-12-4-5-15(11(6-12)7-17)19-8-10-2-1-3-14(18)13(10)9-19/h4-6,10,13-14H,1-3,8-9,18H2
InChIKeyWKDZVTMDQCJZRZ-UHFFFAOYSA-N
XLogP2.88
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile?
The IUPAC name of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile (CID 114894198) is 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile.
What is the SMILES notation for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile?
The canonical SMILES for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile is N#Cc1cc(Br)ccc1N1CC2CCCC(N)C2C1.
What is the InChIKey of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile?
The InChIKey is WKDZVTMDQCJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-12-4-5-15(11(6-12)7-17)19-8-10-2-1-3-14(18)13(10)9-19/h4-6,10,13-14H,1-3,8-9,18H2.
What are the key properties of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile?
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile has a molecular weight of 320.23 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile is sourced from PubChem (CID 114894198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).