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

C13H19N — CID 123726795

IUPAC(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H19N/c1-9(14-4)7-10-5-6-11-8-12(10)13(11,2)3/h5,9,11-12H,6-8H2,1-3H3/t9?,11-,12-/m0/s1
InChIKeyLLFLSWXQJQUREW-WEBCLNCGSA-N
MW189.30 g/mol
LogP3.68
Rot. Bonds2

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

(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 123726795) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID123726795
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H19N/c1-9(14-4)7-10-5-6-11-8-12(10)13(11,2)3/h5,9,11-12H,6-8H2,1-3H3/t9?,11-,12-/m0/s1
InChIKeyLLFLSWXQJQUREW-WEBCLNCGSA-N
XLogP3.68
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.68
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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Related Compounds

(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 67996111
tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
CID 177408471
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium
CID 14634830
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
(1R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]hept-2-ene;ethane
CID 142872108
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,2-dimethylpropan-1-ol
CID 118072767
2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130113616
2-(isocyanatomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 105437148
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
CID 130925830
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
CID 162522509
4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 167442737
2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 98476018

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 123726795) is (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]C(C)CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is LLFLSWXQJQUREW-WEBCLNCGSA-N. The full InChI is InChI=1S/C13H19N/c1-9(14-4)7-10-5-6-11-8-12(10)13(11,2)3/h5,9,11-12H,6-8H2,1-3H3/t9?,11-,12-/m0/s1.
What are the key properties of (1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 189.30 g/mol, XLogP of 3.68, 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-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 123726795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).