1H-imidazol-2-yl(phosphonooxy)phosphinic acid

C3H6N2O6P2 — CID 54323734

IUPAC1H-imidazol-2-yl(phosphonooxy)phosphinic acid
SMILESO=P(O)(O)OP(=O)(O)c1ncc[nH]1
InChIInChI=1S/C3H6N2O6P2/c6-12(7,11-13(8,9)10)3-4-1-2-5-3/h1-2H,(H,4,5)(H,6,7)(H2,8,9,10)
InChIKeySTLOXJKIUBVQGZ-UHFFFAOYSA-N
MW228.04 g/mol
LogP-0.67
Rot. Bonds3

About 1H-imidazol-2-yl(phosphonooxy)phosphinic acid

1H-imidazol-2-yl(phosphonooxy)phosphinic acid (PubChem CID 54323734) has the molecular formula C3H6N2O6P2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 1H-imidazol-2-yl(phosphonooxy)phosphinic acid.

Molecular Properties

Compound Name1H-imidazol-2-yl(phosphonooxy)phosphinic acid
PubChem CID54323734
Molecular FormulaC3H6N2O6P2
Molecular Weight228.04 g/mol
Exact Mass227.97
IUPAC Name1H-imidazol-2-yl(phosphonooxy)phosphinic acid
SMILESO=P(O)(O)OP(=O)(O)c1ncc[nH]1
InChIInChI=1S/C3H6N2O6P2/c6-12(7,11-13(8,9)10)3-4-1-2-5-3/h1-2H,(H,4,5)(H,6,7)(H2,8,9,10)
InChIKeySTLOXJKIUBVQGZ-UHFFFAOYSA-N
XLogP-0.67
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Imidazole
CID 795
2-Aminoimidazole
CID 82140
Imidazolium chloride
CID 10197644
[1-hydroxy-2-(1H-imidazol-2-yl)-1-phosphonoethyl]phosphonic acid
CID 9903576
[[(1-Methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 11011080
[2-(Imidazol-2-yl-thio)ethyl]-bisphosphonic acid
CID 25140170
Bis(2-amino-1H-imidazole) sulphate
CID 135136
Imidazole-d4
CID 11701027
Imidazolium cation
CID 444234
1-(2-Hydroxy-2,2-bis-phosphono-ethyl)-3H-imidazol-1-ium
CID 5254988
hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate
CID 71720142
[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid
CID 11097213

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-2-yl(phosphonooxy)phosphinic acid?
The IUPAC name of 1H-imidazol-2-yl(phosphonooxy)phosphinic acid (CID 54323734) is 1H-imidazol-2-yl(phosphonooxy)phosphinic acid.
What is the SMILES notation for 1H-imidazol-2-yl(phosphonooxy)phosphinic acid?
The canonical SMILES for 1H-imidazol-2-yl(phosphonooxy)phosphinic acid is O=P(O)(O)OP(=O)(O)c1ncc[nH]1.
What is the InChIKey of 1H-imidazol-2-yl(phosphonooxy)phosphinic acid?
The InChIKey is STLOXJKIUBVQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O6P2/c6-12(7,11-13(8,9)10)3-4-1-2-5-3/h1-2H,(H,4,5)(H,6,7)(H2,8,9,10).
What are the key properties of 1H-imidazol-2-yl(phosphonooxy)phosphinic acid?
1H-imidazol-2-yl(phosphonooxy)phosphinic acid has a molecular weight of 228.04 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl(phosphonooxy)phosphinic acid is sourced from PubChem (CID 54323734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).