1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile

C8H12N2 — CID 11029899

IUPAC1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile
SMILESN#CC12CCCN1CCC2
InChIInChI=1S/C8H12N2/c9-7-8-3-1-5-10(8)6-2-4-8/h1-6H2
InChIKeyDZPUBMXGEQJERB-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.14
Rot. Bonds

About 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile

1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile (PubChem CID 11029899) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile
PubChem CID11029899
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile
SMILESN#CC12CCCN1CCC2
InChIInChI=1S/C8H12N2/c9-7-8-3-1-5-10(8)6-2-4-8/h1-6H2
InChIKeyDZPUBMXGEQJERB-UHFFFAOYSA-N
XLogP1.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile?
The IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile (CID 11029899) is 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile.
What is the SMILES notation for 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile?
The canonical SMILES for 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile is N#CC12CCCN1CCC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile?
The InChIKey is DZPUBMXGEQJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c9-7-8-3-1-5-10(8)6-2-4-8/h1-6H2.
What are the key properties of 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile?
1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile has a molecular weight of 136.20 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydropyrrolizine-8-carbonitrile is sourced from PubChem (CID 11029899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).