5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile

C9H15N3 — CID 130870168

IUPAC5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile
SMILESN#CC1(N)CCC2CNCC2C1
InChIInChI=1S/C9H15N3/c10-6-9(11)2-1-7-4-12-5-8(7)3-9/h7-8,12H,1-5,11H2
InChIKeyYENXCVJEEFOJBD-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.23
Rot. Bonds

About 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile

5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile (PubChem CID 130870168) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile
PubChem CID130870168
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile
SMILESN#CC1(N)CCC2CNCC2C1
InChIInChI=1S/C9H15N3/c10-6-9(11)2-1-7-4-12-5-8(7)3-9/h7-8,12H,1-5,11H2
InChIKeyYENXCVJEEFOJBD-UHFFFAOYSA-N
XLogP0.23
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile?
The IUPAC name of 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile (CID 130870168) is 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile.
What is the SMILES notation for 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile?
The canonical SMILES for 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile is N#CC1(N)CCC2CNCC2C1.
What is the InChIKey of 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile?
The InChIKey is YENXCVJEEFOJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c10-6-9(11)2-1-7-4-12-5-8(7)3-9/h7-8,12H,1-5,11H2.
What are the key properties of 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile?
5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,2,3,3a,4,6,7,7a-octahydroisoindole-5-carbonitrile is sourced from PubChem (CID 130870168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).