2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile

C10H14N2 — CID 18940988

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile
SMILESCN1C2CCC1CC(=CC#N)C2
InChIInChI=1S/C10H14N2/c1-12-9-2-3-10(12)7-8(6-9)4-5-11/h4,9-10H,2-3,6-7H2,1H3
InChIKeyBEMIIPSHLWBOLS-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.69
Rot. Bonds

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile (PubChem CID 18940988) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile
PubChem CID18940988
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile
SMILESCN1C2CCC1CC(=CC#N)C2
InChIInChI=1S/C10H14N2/c1-12-9-2-3-10(12)7-8(6-9)4-5-11/h4,9-10H,2-3,6-7H2,1H3
InChIKeyBEMIIPSHLWBOLS-UHFFFAOYSA-N
XLogP1.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile (CID 18940988) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile is CN1C2CCC1CC(=CC#N)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile?
The InChIKey is BEMIIPSHLWBOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-12-9-2-3-10(12)7-8(6-9)4-5-11/h4,9-10H,2-3,6-7H2,1H3.
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile has a molecular weight of 162.24 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetonitrile is sourced from PubChem (CID 18940988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).