2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile

C14H17N — CID 59748029

IUPAC2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile
SMILESN#CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17N/c15-4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14/h1-2,8-14H,3,5-7H2
InChIKeyRPYVTZMPUVQGOD-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.99
Rot. Bonds1

About 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile

2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile (PubChem CID 59748029) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile.

Molecular Properties

Compound Name2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile
PubChem CID59748029
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile
SMILESN#CCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17N/c15-4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14/h1-2,8-14H,3,5-7H2
InChIKeyRPYVTZMPUVQGOD-UHFFFAOYSA-N
XLogP2.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile?
The IUPAC name of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile (CID 59748029) is 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile.
What is the SMILES notation for 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile?
The canonical SMILES for 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile is N#CCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile?
The InChIKey is RPYVTZMPUVQGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c15-4-3-8-5-11-7-12(8)14-10-2-1-9(6-10)13(11)14/h1-2,8-14H,3,5-7H2.
What are the key properties of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile?
2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile has a molecular weight of 199.30 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile is sourced from PubChem (CID 59748029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).