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

C15H23N — CID 59350072

IUPAC(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)(C)CCC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C15H23N/c1-14(2,16-5)9-8-11-6-7-12-10-13(11)15(12,3)4/h6,12-13H,7-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyCOYVNVOOAOAYQF-CHWSQXEVSA-N
MW217.36 g/mol
LogP4.46
Rot. Bonds3

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

(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 59350072) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID59350072
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)(C)CCC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C15H23N/c1-14(2,16-5)9-8-11-6-7-12-10-13(11)15(12,3)4/h6,12-13H,7-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyCOYVNVOOAOAYQF-CHWSQXEVSA-N
XLogP4.46
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.46
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 (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 59350072) is (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]C(C)(C)CCC1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is COYVNVOOAOAYQF-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N/c1-14(2,16-5)9-8-11-6-7-12-10-13(11)15(12,3)4/h6,12-13H,7-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 217.36 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 59350072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).