4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile

C10H16N2 — CID 79686982

IUPAC4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile
SMILESN#CCCCN1CC2(CCC2)C1
InChIInChI=1S/C10H16N2/c11-6-1-2-7-12-8-10(9-12)4-3-5-10/h1-5,7-9H2
InChIKeyIINIPPAOINCOJV-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.78
Rot. Bonds3

About 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile

4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile (PubChem CID 79686982) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile
PubChem CID79686982
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile
SMILESN#CCCCN1CC2(CCC2)C1
InChIInChI=1S/C10H16N2/c11-6-1-2-7-12-8-10(9-12)4-3-5-10/h1-5,7-9H2
InChIKeyIINIPPAOINCOJV-UHFFFAOYSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile?
The IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile (CID 79686982) is 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile.
What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile?
The canonical SMILES for 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile is N#CCCCN1CC2(CCC2)C1.
What is the InChIKey of 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile?
The InChIKey is IINIPPAOINCOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c11-6-1-2-7-12-8-10(9-12)4-3-5-10/h1-5,7-9H2.
What are the key properties of 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile?
4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile has a molecular weight of 164.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile is sourced from PubChem (CID 79686982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).