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

C14H21N — CID 88870975

IUPAC(1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)(C)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-13(2,15-5)9-10-6-7-11-8-12(10)14(11,3)4/h6,11-12H,7-9H2,1-4H3/t11-,12-/m0/s1
InChIKeyXEBWUBUOJKIKNQ-RYUDHWBXSA-N
MW203.33 g/mol
LogP4.07
Rot. Bonds2

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

(1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 88870975) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID88870975
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)(C)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-13(2,15-5)9-10-6-7-11-8-12(10)14(11,3)4/h6,11-12H,7-9H2,1-4H3/t11-,12-/m0/s1
InChIKeyXEBWUBUOJKIKNQ-RYUDHWBXSA-N
XLogP4.07
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.07
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-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 88870975) is (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]C(C)(C)CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is XEBWUBUOJKIKNQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21N/c1-13(2,15-5)9-10-6-7-11-8-12(10)14(11,3)4/h6,11-12H,7-9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 203.33 g/mol, XLogP of 4.07, 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-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 88870975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).