4-(7-bicyclo[2.2.1]heptanyl)butanenitrile

C11H17N — CID 21392670

IUPAC4-(7-bicyclo[2.2.1]heptanyl)butanenitrile
SMILESN#CCCCC1C2CCC1CC2
InChIInChI=1S/C11H17N/c12-8-2-1-3-11-9-4-5-10(11)7-6-9/h9-11H,1-7H2
InChIKeyBDQIVUCMKBPYPG-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.12
Rot. Bonds3

About 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile

4-(7-bicyclo[2.2.1]heptanyl)butanenitrile (PubChem CID 21392670) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile.

Molecular Properties

Compound Name4-(7-bicyclo[2.2.1]heptanyl)butanenitrile
PubChem CID21392670
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name4-(7-bicyclo[2.2.1]heptanyl)butanenitrile
SMILESN#CCCCC1C2CCC1CC2
InChIInChI=1S/C11H17N/c12-8-2-1-3-11-9-4-5-10(11)7-6-9/h9-11H,1-7H2
InChIKeyBDQIVUCMKBPYPG-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(7-bicyclo[2.2.1]heptanyl)butanenitrile?
The IUPAC name of 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile (CID 21392670) is 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile.
What is the SMILES notation for 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile?
The canonical SMILES for 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile is N#CCCCC1C2CCC1CC2.
What is the InChIKey of 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile?
The InChIKey is BDQIVUCMKBPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c12-8-2-1-3-11-9-4-5-10(11)7-6-9/h9-11H,1-7H2.
What are the key properties of 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile?
4-(7-bicyclo[2.2.1]heptanyl)butanenitrile has a molecular weight of 163.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[2.2.1]heptanyl)butanenitrile is sourced from PubChem (CID 21392670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).