2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium

C13H18BrN2O+ — CID 56984998

IUPAC2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium
SMILESCCC[N+]1(CCC)C=CN=C1c1ccc(Br)o1
InChIInChI=1S/C13H18BrN2O/c1-3-8-16(9-4-2)10-7-15-13(16)11-5-6-12(14)17-11/h5-7,10H,3-4,8-9H2,1-2H3/q+1
InChIKeyFERCJXSXAOQSOY-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.91
Rot. Bonds5

About 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium

2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium (PubChem CID 56984998) has the molecular formula C13H18BrN2O+ and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium
PubChem CID56984998
Molecular FormulaC13H18BrN2O+
Molecular Weight298.20 g/mol
Exact Mass297.06
IUPAC Name2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium
SMILESCCC[N+]1(CCC)C=CN=C1c1ccc(Br)o1
InChIInChI=1S/C13H18BrN2O/c1-3-8-16(9-4-2)10-7-15-13(16)11-5-6-12(14)17-11/h5-7,10H,3-4,8-9H2,1-2H3/q+1
InChIKeyFERCJXSXAOQSOY-UHFFFAOYSA-N
XLogP3.91
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium?
The IUPAC name of 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium (CID 56984998) is 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium?
The canonical SMILES for 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium is CCC[N+]1(CCC)C=CN=C1c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium?
The InChIKey is FERCJXSXAOQSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN2O/c1-3-8-16(9-4-2)10-7-15-13(16)11-5-6-12(14)17-11/h5-7,10H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium?
2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium has a molecular weight of 298.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-1,1-dipropylimidazol-1-ium is sourced from PubChem (CID 56984998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).