(1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate

C6H13N2O4P — CID 67253845

IUPAC(1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate
SMILESCCN1C=CN(C)C1OP(=O)(O)O
InChIInChI=1S/C6H13N2O4P/c1-3-8-5-4-7(2)6(8)12-13(9,10)11/h4-6H,3H2,1-2H3,(H2,9,10,11)
InChIKeyNLXWIOVGUMNKPY-UHFFFAOYSA-N
MW208.15 g/mol
LogP0.12
Rot. Bonds3

About (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate

(1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate (PubChem CID 67253845) has the molecular formula C6H13N2O4P and a molecular weight of 208.15 g/mol. Its IUPAC name is (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate
PubChem CID67253845
Molecular FormulaC6H13N2O4P
Molecular Weight208.15 g/mol
Exact Mass208.06
IUPAC Name(1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate
SMILESCCN1C=CN(C)C1OP(=O)(O)O
InChIInChI=1S/C6H13N2O4P/c1-3-8-5-4-7(2)6(8)12-13(9,10)11/h4-6H,3H2,1-2H3,(H2,9,10,11)
InChIKeyNLXWIOVGUMNKPY-UHFFFAOYSA-N
XLogP0.12
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 50.12
H-Bond Donors ≤ 52
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 (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate?
The IUPAC name of (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate (CID 67253845) is (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate?
The canonical SMILES for (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate is CCN1C=CN(C)C1OP(=O)(O)O.
What is the InChIKey of (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate?
The InChIKey is NLXWIOVGUMNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O4P/c1-3-8-5-4-7(2)6(8)12-13(9,10)11/h4-6H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate?
(1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate has a molecular weight of 208.15 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methyl-2H-imidazol-2-yl) dihydrogen phosphate is sourced from PubChem (CID 67253845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).