4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile

C13H16N2 — CID 59748126

IUPAC4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile
SMILESN#CCCCC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C13H16N2/c14-7-2-1-3-12-10-4-5-11(9-10)13(12)6-8-15/h4-5,10-13H,1-3,6,9H2
InChIKeyIROCDCNHIVOOFB-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.03
Rot. Bonds4

About 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile

4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile (PubChem CID 59748126) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile
PubChem CID59748126
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile
SMILESN#CCCCC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C13H16N2/c14-7-2-1-3-12-10-4-5-11(9-10)13(12)6-8-15/h4-5,10-13H,1-3,6,9H2
InChIKeyIROCDCNHIVOOFB-UHFFFAOYSA-N
XLogP3.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile?
The IUPAC name of 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile (CID 59748126) is 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile.
What is the SMILES notation for 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile?
The canonical SMILES for 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile is N#CCCCC1C2C=CC(C2)C1CC#N.
What is the InChIKey of 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile?
The InChIKey is IROCDCNHIVOOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c14-7-2-1-3-12-10-4-5-11(9-10)13(12)6-8-15/h4-5,10-13H,1-3,6,9H2.
What are the key properties of 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile?
4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile has a molecular weight of 200.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]butanenitrile is sourced from PubChem (CID 59748126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).