dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate

C9H13N2O8P — CID 3006668

IUPACdimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1ncn(CCOP(=O)(O)O)c1C(=O)OC
InChIInChI=1S/C9H13N2O8P/c1-17-8(12)6-7(9(13)18-2)11(5-10-6)3-4-19-20(14,15)16/h5H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyGYMJVZVRCHEPMU-UHFFFAOYSA-N
MW308.18 g/mol
LogP-0.43
Rot. Bonds6

About dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate

dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate (PubChem CID 3006668) has the molecular formula C9H13N2O8P and a molecular weight of 308.18 g/mol. Its IUPAC name is dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate
PubChem CID3006668
Molecular FormulaC9H13N2O8P
Molecular Weight308.18 g/mol
Exact Mass308.04
IUPAC Namedimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1ncn(CCOP(=O)(O)O)c1C(=O)OC
InChIInChI=1S/C9H13N2O8P/c1-17-8(12)6-7(9(13)18-2)11(5-10-6)3-4-19-20(14,15)16/h5H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyGYMJVZVRCHEPMU-UHFFFAOYSA-N
XLogP-0.43
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate (CID 3006668) is dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate is COC(=O)c1ncn(CCOP(=O)(O)O)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate?
The InChIKey is GYMJVZVRCHEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O8P/c1-17-8(12)6-7(9(13)18-2)11(5-10-6)3-4-19-20(14,15)16/h5H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate?
dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate has a molecular weight of 308.18 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate is sourced from PubChem (CID 3006668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).