(2-pent-4-enylcyclopropyl) imidazole-1-carboxylate

C12H16N2O2 — CID 123926478

IUPAC(2-pent-4-enylcyclopropyl) imidazole-1-carboxylate
SMILESC=CCCCC1CC1OC(=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
InChIKeyTWAJRUOYQXGYKL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.61
Rot. Bonds5

About (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate

(2-pent-4-enylcyclopropyl) imidazole-1-carboxylate (PubChem CID 123926478) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate.

Molecular Properties

Compound Name(2-pent-4-enylcyclopropyl) imidazole-1-carboxylate
PubChem CID123926478
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2-pent-4-enylcyclopropyl) imidazole-1-carboxylate
SMILESC=CCCCC1CC1OC(=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
InChIKeyTWAJRUOYQXGYKL-UHFFFAOYSA-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 (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate?
The IUPAC name of (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate (CID 123926478) is (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate.
What is the SMILES notation for (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate?
The canonical SMILES for (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate is C=CCCCC1CC1OC(=O)n1ccnc1.
What is the InChIKey of (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate?
The InChIKey is TWAJRUOYQXGYKL-UHFFFAOYSA-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.
What are the key properties of (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate?
(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 (2-pent-4-enylcyclopropyl) imidazole-1-carboxylate is sourced from PubChem (CID 123926478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).