[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid

C13H19N2O4P — CID 22280435

IUPAC[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid
SMILESCc1nc(-c2occc2P(=O)(O)O)n(CC(C)C)c1C
InChIInChI=1S/C13H19N2O4P/c1-8(2)7-15-10(4)9(3)14-13(15)12-11(5-6-19-12)20(16,17)18/h5-6,8H,7H2,1-4H3,(H2,16,17,18)
InChIKeyYSVJAJHAUMEJOD-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.22
Rot. Bonds4

About [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid

[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid (PubChem CID 22280435) has the molecular formula C13H19N2O4P and a molecular weight of 298.28 g/mol. Its IUPAC name is [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid
PubChem CID22280435
Molecular FormulaC13H19N2O4P
Molecular Weight298.28 g/mol
Exact Mass298.11
IUPAC Name[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid
SMILESCc1nc(-c2occc2P(=O)(O)O)n(CC(C)C)c1C
InChIInChI=1S/C13H19N2O4P/c1-8(2)7-15-10(4)9(3)14-13(15)12-11(5-6-19-12)20(16,17)18/h5-6,8H,7H2,1-4H3,(H2,16,17,18)
InChIKeyYSVJAJHAUMEJOD-UHFFFAOYSA-N
XLogP2.22
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid?
The IUPAC name of [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid (CID 22280435) is [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid.
What is the SMILES notation for [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid?
The canonical SMILES for [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid is Cc1nc(-c2occc2P(=O)(O)O)n(CC(C)C)c1C.
What is the InChIKey of [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid?
The InChIKey is YSVJAJHAUMEJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O4P/c1-8(2)7-15-10(4)9(3)14-13(15)12-11(5-6-19-12)20(16,17)18/h5-6,8H,7H2,1-4H3,(H2,16,17,18).
What are the key properties of [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid?
[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid has a molecular weight of 298.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]furan-3-yl]phosphonic acid is sourced from PubChem (CID 22280435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).