dimethyl phosphate;1H-imidazol-3-ium

C5H11N2O4P — CID 118692275

IUPACdimethyl phosphate;1H-imidazol-3-ium
SMILESCOP(=O)([O-])OC.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.C2H7O4P/c1-2-5-3-4-1;1-5-7(3,4)6-2/h1-3H,(H,4,5);1-2H3,(H,3,4)
InChIKeyQGRUVEGMSJLNBR-UHFFFAOYSA-N
MW194.13 g/mol
LogP-0.42
Rot. Bonds2

About dimethyl phosphate;1H-imidazol-3-ium

dimethyl phosphate;1H-imidazol-3-ium (PubChem CID 118692275) has the molecular formula C5H11N2O4P and a molecular weight of 194.13 g/mol. Its IUPAC name is dimethyl phosphate;1H-imidazol-3-ium.

Molecular Properties

Compound Namedimethyl phosphate;1H-imidazol-3-ium
PubChem CID118692275
Molecular FormulaC5H11N2O4P
Molecular Weight194.13 g/mol
Exact Mass194.05
IUPAC Namedimethyl phosphate;1H-imidazol-3-ium
SMILESCOP(=O)([O-])OC.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.C2H7O4P/c1-2-5-3-4-1;1-5-7(3,4)6-2/h1-3H,(H,4,5);1-2H3,(H,3,4)
InChIKeyQGRUVEGMSJLNBR-UHFFFAOYSA-N
XLogP-0.42
TPSA88.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cadmium;octakis(1H-imidazol-3-ium);decachloride
CID 139132646
hydrogen carbonate;1H-imidazol-3-ium
CID 68737635
phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium
CID 142727002
acetamide;1H-imidazol-3-ium;chloride
CID 160967651
dimethyl phosphate;tetrapropylphosphanium
CID 87475978
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1H-imidazol-3-ium
CID 71257721
sodium ethyl methyl phosphate
CID 134607083
aminomethyl methyl phosphate
CID 123377325
lithium;iron(3+);methyl phosphate
CID 173011115
dimethylphosphinate;methoxy(methyl)phosphinate
CID 161267325

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;1H-imidazol-3-ium?
The IUPAC name of dimethyl phosphate;1H-imidazol-3-ium (CID 118692275) is dimethyl phosphate;1H-imidazol-3-ium.
What is the SMILES notation for dimethyl phosphate;1H-imidazol-3-ium?
The canonical SMILES for dimethyl phosphate;1H-imidazol-3-ium is COP(=O)([O-])OC.c1c[nH+]c[nH]1.
What is the InChIKey of dimethyl phosphate;1H-imidazol-3-ium?
The InChIKey is QGRUVEGMSJLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2H7O4P/c1-2-5-3-4-1;1-5-7(3,4)6-2/h1-3H,(H,4,5);1-2H3,(H,3,4).
What are the key properties of dimethyl phosphate;1H-imidazol-3-ium?
dimethyl phosphate;1H-imidazol-3-ium has a molecular weight of 194.13 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;1H-imidazol-3-ium is sourced from PubChem (CID 118692275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).