2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium

C13H17N2O+ — CID 44577958

IUPAC2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium
SMILESCCC1(C2=[NH+]CCN2)Cc2ccccc2O1
InChIInChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1
InChIKeyRATZLMXRALDSJW-UHFFFAOYSA-O
MW217.29 g/mol
LogP-0.15
Rot. Bonds2

About 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium

2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 44577958) has the molecular formula C13H17N2O+ and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium
PubChem CID44577958
Molecular FormulaC13H17N2O+
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium
SMILESCCC1(C2=[NH+]CCN2)Cc2ccccc2O1
InChIInChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1
InChIKeyRATZLMXRALDSJW-UHFFFAOYSA-O
XLogP-0.15
TPSA35.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium (CID 44577958) is 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium is CCC1(C2=[NH+]CCN2)Cc2ccccc2O1.
What is the InChIKey of 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is RATZLMXRALDSJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1.
What are the key properties of 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium?
2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 217.29 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 44577958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).