2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole

C15H16N2O2 — CID 13487113

IUPAC2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole
SMILESC1=C(C2(C3=NCCN3)COc3ccccc3O2)CC1
InChIInChI=1S/C15H16N2O2/c1-2-7-13-12(6-1)18-10-15(19-13,11-4-3-5-11)14-16-8-9-17-14/h1-2,4,6-7H,3,5,8-10H2,(H,16,17)
InChIKeyDCAUMVOSTKPDBU-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.92
Rot. Bonds2

About 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole

2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole (PubChem CID 13487113) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole
PubChem CID13487113
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole
SMILESC1=C(C2(C3=NCCN3)COc3ccccc3O2)CC1
InChIInChI=1S/C15H16N2O2/c1-2-7-13-12(6-1)18-10-15(19-13,11-4-3-5-11)14-16-8-9-17-14/h1-2,4,6-7H,3,5,8-10H2,(H,16,17)
InChIKeyDCAUMVOSTKPDBU-UHFFFAOYSA-N
XLogP1.92
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Idazoxan
CID 54459
Idazoxan Hydrochloride
CID 154494
2-Methoxyidazoxan
CID 108094
2-(2-Ethoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1h-imidazole
CID 125992
2-[2-(2-Methoxy-1,4-benzodioxanyl)]imidazoline hydrochloride
CID 11957683
Ethoxyidazoxan
CID 180710
2-(3-propyl-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 11778554
2-(3-prop-2-enoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 13318658
2-(3-phenylmethoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 13318659
(R)-idazoxan
CID 6603887
2-(3-ethyl-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 10014164
2-(3-methyl-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
CID 10330988

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole (CID 13487113) is 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole is C1=C(C2(C3=NCCN3)COc3ccccc3O2)CC1.
What is the InChIKey of 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole?
The InChIKey is DCAUMVOSTKPDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-7-13-12(6-1)18-10-15(19-13,11-4-3-5-11)14-16-8-9-17-14/h1-2,4,6-7H,3,5,8-10H2,(H,16,17).
What are the key properties of 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole?
2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole has a molecular weight of 256.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclobuten-1-yl)-2H-1,4-benzodioxin-3-yl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 13487113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).