ethane;4-piperidin-1-ylbutanenitrile

C11H22N2 — CID 91114512

IUPACethane;4-piperidin-1-ylbutanenitrile
SMILESCC.N#CCCCN1CCCCC1
InChIInChI=1S/C9H16N2.C2H6/c10-6-2-5-9-11-7-3-1-4-8-11;1-2/h1-5,7-9H2;1-2H3
InChIKeyJMIGIYVSQISWIH-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.80
Rot. Bonds3

About ethane;4-piperidin-1-ylbutanenitrile

ethane;4-piperidin-1-ylbutanenitrile (PubChem CID 91114512) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;4-piperidin-1-ylbutanenitrile.

Molecular Properties

Compound Nameethane;4-piperidin-1-ylbutanenitrile
PubChem CID91114512
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Nameethane;4-piperidin-1-ylbutanenitrile
SMILESCC.N#CCCCN1CCCCC1
InChIInChI=1S/C9H16N2.C2H6/c10-6-2-5-9-11-7-3-1-4-8-11;1-2/h1-5,7-9H2;1-2H3
InChIKeyJMIGIYVSQISWIH-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.80
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 ethane;4-piperidin-1-ylbutanenitrile?
The IUPAC name of ethane;4-piperidin-1-ylbutanenitrile (CID 91114512) is ethane;4-piperidin-1-ylbutanenitrile.
What is the SMILES notation for ethane;4-piperidin-1-ylbutanenitrile?
The canonical SMILES for ethane;4-piperidin-1-ylbutanenitrile is CC.N#CCCCN1CCCCC1.
What is the InChIKey of ethane;4-piperidin-1-ylbutanenitrile?
The InChIKey is JMIGIYVSQISWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C2H6/c10-6-2-5-9-11-7-3-1-4-8-11;1-2/h1-5,7-9H2;1-2H3.
What are the key properties of ethane;4-piperidin-1-ylbutanenitrile?
ethane;4-piperidin-1-ylbutanenitrile has a molecular weight of 182.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-piperidin-1-ylbutanenitrile is sourced from PubChem (CID 91114512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).