[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate

C12H16N2O2 — CID 118189820

IUPAC[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate
SMILESC=CCCC[C@H]1C[C@@H]1OC(=O)n1ccnc1
InChIInChI=1S/C12H16N2O2/c1-2-3-4-5-10-8-11(10)16-12(15)14-7-6-13-9-14/h2,6-7,9-11H,1,3-5,8H2/t10-,11-/m0/s1
InChIKeyTWAJRUOYQXGYKL-QWRGUYRKSA-N
MW220.27 g/mol
LogP2.61
Rot. Bonds5

About [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate

[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate (PubChem CID 118189820) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate
PubChem CID118189820
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate
SMILESC=CCCC[C@H]1C[C@@H]1OC(=O)n1ccnc1
InChIInChI=1S/C12H16N2O2/c1-2-3-4-5-10-8-11(10)16-12(15)14-7-6-13-9-14/h2,6-7,9-11H,1,3-5,8H2/t10-,11-/m0/s1
InChIKeyTWAJRUOYQXGYKL-QWRGUYRKSA-N
XLogP2.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate?
The IUPAC name of [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate (CID 118189820) is [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate.
What is the SMILES notation for [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate?
The canonical SMILES for [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate is C=CCCC[C@H]1C[C@@H]1OC(=O)n1ccnc1.
What is the InChIKey of [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate?
The InChIKey is TWAJRUOYQXGYKL-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-4-5-10-8-11(10)16-12(15)14-7-6-13-9-14/h2,6-7,9-11H,1,3-5,8H2/t10-,11-/m0/s1.
What are the key properties of [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate?
[(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-pent-4-enylcyclopropyl] imidazole-1-carboxylate is sourced from PubChem (CID 118189820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).