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

C15H18BrN3 — CID 107280588

IUPAC4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile
SMILESN#Cc1ccc(N2C[C@H]3CCC(N)C[C@H]3C2)cc1Br
InChIInChI=1S/C15H18BrN3/c16-15-6-14(4-2-10(15)7-17)19-8-11-1-3-13(18)5-12(11)9-19/h2,4,6,11-13H,1,3,5,8-9,18H2/t11-,12+,13?/m1/s1
InChIKeyFIFKGNSUKCTXLW-OJRHAOMCSA-N
MW320.23 g/mol
LogP2.88
Rot. Bonds1

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

4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile (PubChem CID 107280588) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile
PubChem CID107280588
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile
SMILESN#Cc1ccc(N2C[C@H]3CCC(N)C[C@H]3C2)cc1Br
InChIInChI=1S/C15H18BrN3/c16-15-6-14(4-2-10(15)7-17)19-8-11-1-3-13(18)5-12(11)9-19/h2,4,6,11-13H,1,3,5,8-9,18H2/t11-,12+,13?/m1/s1
InChIKeyFIFKGNSUKCTXLW-OJRHAOMCSA-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 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile?
The IUPAC name of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile (CID 107280588) is 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile?
The canonical SMILES for 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile is N#Cc1ccc(N2C[C@H]3CCC(N)C[C@H]3C2)cc1Br.
What is the InChIKey of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile?
The InChIKey is FIFKGNSUKCTXLW-OJRHAOMCSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-15-6-14(4-2-10(15)7-17)19-8-11-1-3-13(18)5-12(11)9-19/h2,4,6,11-13H,1,3,5,8-9,18H2/t11-,12+,13?/m1/s1.
What are the key properties of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile?
4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-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 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile is sourced from PubChem (CID 107280588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).