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

C10H11N2O4P — CID 139244415

IUPAC[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
SMILESC[n+]1cc[nH]c1-c1ccccc1OP(=O)([O-])O
InChIInChI=1S/C10H11N2O4P/c1-12-7-6-11-10(12)8-4-2-3-5-9(8)16-17(13,14)15/h2-7H,1H3,(H2,13,14,15)
InChIKeyDQOLKMXGFIASQM-UHFFFAOYSA-N
MW254.18 g/mol
LogP0.35
Rot. Bonds3

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

[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate (PubChem CID 139244415) has the molecular formula C10H11N2O4P and a molecular weight of 254.18 g/mol. Its IUPAC name is [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
PubChem CID139244415
Molecular FormulaC10H11N2O4P
Molecular Weight254.18 g/mol
Exact Mass254.05
IUPAC Name[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
SMILESC[n+]1cc[nH]c1-c1ccccc1OP(=O)([O-])O
InChIInChI=1S/C10H11N2O4P/c1-12-7-6-11-10(12)8-4-2-3-5-9(8)16-17(13,14)15/h2-7H,1H3,(H2,13,14,15)
InChIKeyDQOLKMXGFIASQM-UHFFFAOYSA-N
XLogP0.35
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
The IUPAC name of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate (CID 139244415) is [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
The canonical SMILES for [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate is C[n+]1cc[nH]c1-c1ccccc1OP(=O)([O-])O.
What is the InChIKey of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
The InChIKey is DQOLKMXGFIASQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O4P/c1-12-7-6-11-10(12)8-4-2-3-5-9(8)16-17(13,14)15/h2-7H,1H3,(H2,13,14,15).
What are the key properties of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate?
[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate has a molecular weight of 254.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 139244415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).