[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid

C12H16N2O6P2 — CID 23043549

IUPAC[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(Cc1nccn1Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H16N2O6P2/c15-21(16,17)12(22(18,19)20)8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyIASQSZOLHNXZJJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP1.16
Rot. Bonds6

About [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid

[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 23043549) has the molecular formula C12H16N2O6P2 and a molecular weight of 346.22 g/mol. Its IUPAC name is [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID23043549
Molecular FormulaC12H16N2O6P2
Molecular Weight346.22 g/mol
Exact Mass346.05
IUPAC Name[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(Cc1nccn1Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H16N2O6P2/c15-21(16,17)12(22(18,19)20)8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyIASQSZOLHNXZJJ-UHFFFAOYSA-N
XLogP1.16
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 51.16
H-Bond Donors ≤ 54
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-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid (CID 23043549) is [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(Cc1nccn1Cc1ccccc1)P(=O)(O)O.
What is the InChIKey of [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is IASQSZOLHNXZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6P2/c15-21(16,17)12(22(18,19)20)8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid?
[2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 346.22 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzylimidazol-2-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 23043549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).