ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate

C13H14N2O2 — CID 12706495

IUPACethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)[nH]c1C
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11-9(2)14-12(15-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyNBVIVZIQTRTTBY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.56
Rot. Bonds3

About ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate

ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate (PubChem CID 12706495) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
PubChem CID12706495
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)[nH]c1C
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11-9(2)14-12(15-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyNBVIVZIQTRTTBY-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate (CID 12706495) is ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)[nH]c1C.
What is the InChIKey of ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate?
The InChIKey is NBVIVZIQTRTTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9(2)14-12(15-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate?
ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-phenyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 12706495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).