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

C13H19N — CID 123230048

IUPAC(1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]CCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H19N/c1-13(2)11-7-6-10(12(13)9-11)5-4-8-14-3/h6,11-12H,4-5,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyJCWRGILCPQDVGB-RYUDHWBXSA-N
MW189.30 g/mol
LogP3.68
Rot. Bonds3

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

(1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 123230048) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID123230048
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]CCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H19N/c1-13(2)11-7-6-10(12(13)9-11)5-4-8-14-3/h6,11-12H,4-5,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyJCWRGILCPQDVGB-RYUDHWBXSA-N
XLogP3.68
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 123230048) is (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]CCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is JCWRGILCPQDVGB-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19N/c1-13(2)11-7-6-10(12(13)9-11)5-4-8-14-3/h6,11-12H,4-5,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(3-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 189.30 g/mol, XLogP of 3.68, 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-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 123230048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).