phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate

C13H14N2O3 — CID 58592603

IUPACphenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate
SMILESCOCc1ncc(C(=O)Oc2ccccc2)n1C
InChIInChI=1S/C13H14N2O3/c1-15-11(8-14-12(15)9-17-2)13(16)18-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyVMEQGVFMZHJMRZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.79
Rot. Bonds4

About phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate

phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate (PubChem CID 58592603) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate
PubChem CID58592603
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namephenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate
SMILESCOCc1ncc(C(=O)Oc2ccccc2)n1C
InChIInChI=1S/C13H14N2O3/c1-15-11(8-14-12(15)9-17-2)13(16)18-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyVMEQGVFMZHJMRZ-UHFFFAOYSA-N
XLogP1.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate?
The IUPAC name of phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate (CID 58592603) is phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate.
What is the SMILES notation for phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate?
The canonical SMILES for phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate is COCc1ncc(C(=O)Oc2ccccc2)n1C.
What is the InChIKey of phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate?
The InChIKey is VMEQGVFMZHJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15-11(8-14-12(15)9-17-2)13(16)18-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate?
phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 58592603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).