3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile

C12H15N — CID 123796753

IUPAC3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile
SMILESCC1(C)[C@H]2CC=C(C=CC#N)[C@@H]1C2
InChIInChI=1S/C12H15N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h3-5,10-11H,6,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyIUJFGSYFXLOUIT-QWRGUYRKSA-N
MW173.26 g/mol
LogP3.06
Rot. Bonds1

About 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile

3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile (PubChem CID 123796753) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile
PubChem CID123796753
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile
SMILESCC1(C)[C@H]2CC=C(C=CC#N)[C@@H]1C2
InChIInChI=1S/C12H15N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h3-5,10-11H,6,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyIUJFGSYFXLOUIT-QWRGUYRKSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile?
The IUPAC name of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile (CID 123796753) is 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile.
What is the SMILES notation for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile?
The canonical SMILES for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile is CC1(C)[C@H]2CC=C(C=CC#N)[C@@H]1C2.
What is the InChIKey of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile?
The InChIKey is IUJFGSYFXLOUIT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h3-5,10-11H,6,8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile?
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile has a molecular weight of 173.26 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]prop-2-enenitrile is sourced from PubChem (CID 123796753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).