(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C14H21N — CID 123283109

IUPAC(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-10(15-4)5-6-11-7-8-12-9-13(11)14(12,2)3/h7,10,12-13H,5-6,8-9H2,1-3H3/t10?,12-,13-/m0/s1
InChIKeyZLNIXXZWIKGOJP-OLPBLLBXSA-N
MW203.33 g/mol
LogP4.07
Rot. Bonds3

About (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 123283109) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID123283109
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)CCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-10(15-4)5-6-11-7-8-12-9-13(11)14(12,2)3/h7,10,12-13H,5-6,8-9H2,1-3H3/t10?,12-,13-/m0/s1
InChIKeyZLNIXXZWIKGOJP-OLPBLLBXSA-N
XLogP4.07
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 123283109) is (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]C(C)CCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is ZLNIXXZWIKGOJP-OLPBLLBXSA-N. The full InChI is InChI=1S/C14H21N/c1-10(15-4)5-6-11-7-8-12-9-13(11)14(12,2)3/h7,10,12-13H,5-6,8-9H2,1-3H3/t10?,12-,13-/m0/s1.
What are the key properties of (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 203.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 123283109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).