bicyclo[3.3.1]non-6-ene-3-carbonitrile

C10H13N — CID 12518438

IUPACbicyclo[3.3.1]non-6-ene-3-carbonitrile
SMILESN#CC1CC2C=CCC(C1)C2
InChIInChI=1S/C10H13N/c11-7-10-5-8-2-1-3-9(4-8)6-10/h1-2,8-10H,3-6H2
InChIKeyHSKASOUJOUMXNC-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.50
Rot. Bonds

About bicyclo[3.3.1]non-6-ene-3-carbonitrile

bicyclo[3.3.1]non-6-ene-3-carbonitrile (PubChem CID 12518438) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is bicyclo[3.3.1]non-6-ene-3-carbonitrile.

Molecular Properties

Compound Namebicyclo[3.3.1]non-6-ene-3-carbonitrile
PubChem CID12518438
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Namebicyclo[3.3.1]non-6-ene-3-carbonitrile
SMILESN#CC1CC2C=CCC(C1)C2
InChIInChI=1S/C10H13N/c11-7-10-5-8-2-1-3-9(4-8)6-10/h1-2,8-10H,3-6H2
InChIKeyHSKASOUJOUMXNC-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]non-6-ene-3-carbonitrile?
The IUPAC name of bicyclo[3.3.1]non-6-ene-3-carbonitrile (CID 12518438) is bicyclo[3.3.1]non-6-ene-3-carbonitrile.
What is the SMILES notation for bicyclo[3.3.1]non-6-ene-3-carbonitrile?
The canonical SMILES for bicyclo[3.3.1]non-6-ene-3-carbonitrile is N#CC1CC2C=CCC(C1)C2.
What is the InChIKey of bicyclo[3.3.1]non-6-ene-3-carbonitrile?
The InChIKey is HSKASOUJOUMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c11-7-10-5-8-2-1-3-9(4-8)6-10/h1-2,8-10H,3-6H2.
What are the key properties of bicyclo[3.3.1]non-6-ene-3-carbonitrile?
bicyclo[3.3.1]non-6-ene-3-carbonitrile has a molecular weight of 147.22 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]non-6-ene-3-carbonitrile is sourced from PubChem (CID 12518438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).