[2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate

C9H9N2O4P — CID 139090431

IUPAC[2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
SMILESO=P([O-])(O)Oc1ccccc1-c1[nH]cc[nH+]1
InChIInChI=1S/C9H9N2O4P/c12-16(13,14)15-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-6H,(H,10,11)(H2,12,13,14)
InChIKeyIRGJOSMHGWMUTJ-UHFFFAOYSA-N
MW240.16 g/mol
LogP0.34
Rot. Bonds3

About [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate

[2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate (PubChem CID 139090431) has the molecular formula C9H9N2O4P and a molecular weight of 240.16 g/mol. Its IUPAC name is [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
PubChem CID139090431
Molecular FormulaC9H9N2O4P
Molecular Weight240.16 g/mol
Exact Mass240.03
IUPAC Name[2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
SMILESO=P([O-])(O)Oc1ccccc1-c1[nH]cc[nH+]1
InChIInChI=1S/C9H9N2O4P/c12-16(13,14)15-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-6H,(H,10,11)(H2,12,13,14)
InChIKeyIRGJOSMHGWMUTJ-UHFFFAOYSA-N
XLogP0.34
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
The IUPAC name of [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate (CID 139090431) is [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
The canonical SMILES for [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate is O=P([O-])(O)Oc1ccccc1-c1[nH]cc[nH+]1.
What is the InChIKey of [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
The InChIKey is IRGJOSMHGWMUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O4P/c12-16(13,14)15-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-6H,(H,10,11)(H2,12,13,14).
What are the key properties of [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
[2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate has a molecular weight of 240.16 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 139090431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).