methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate

C13H12N2O2 — CID 5376578

IUPACmethyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(/C=C/c2ccccc2)cn1
InChIInChI=1S/C13H12N2O2/c1-17-13(16)12-9-15(10-14-12)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
InChIKeyICRUCYQZKCXLIV-BQYQJAHWSA-N
MW228.25 g/mol
LogP2.30
Rot. Bonds3

About methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate

methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate (PubChem CID 5376578) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate
PubChem CID5376578
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(/C=C/c2ccccc2)cn1
InChIInChI=1S/C13H12N2O2/c1-17-13(16)12-9-15(10-14-12)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
InChIKeyICRUCYQZKCXLIV-BQYQJAHWSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate (CID 5376578) is methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate is COC(=O)c1cn(/C=C/c2ccccc2)cn1.
What is the InChIKey of methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate?
The InChIKey is ICRUCYQZKCXLIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-13(16)12-9-15(10-14-12)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+.
What are the key properties of methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate?
methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-2-phenylethenyl]imidazole-4-carboxylate is sourced from PubChem (CID 5376578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).