(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C12H17N — CID 123215725

IUPAC(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H17N/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyJSIYAQGCENGVBQ-QWRGUYRKSA-N
MW175.27 g/mol
LogP3.29
Rot. Bonds2

About (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 123215725) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID123215725
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H17N/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyJSIYAQGCENGVBQ-QWRGUYRKSA-N
XLogP3.29
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 123215725) is (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]CCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is JSIYAQGCENGVBQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 175.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(2-isocyanoethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 123215725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).