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

C13H14N2O2 — CID 45098116

IUPACethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(C)nc1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)12-11(14-9(2)15-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyGMUXVPNXBVLTCG-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.56
Rot. Bonds3

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

ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate (PubChem CID 45098116) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate
PubChem CID45098116
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(C)nc1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)12-11(14-9(2)15-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyGMUXVPNXBVLTCG-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 2-methyl-4-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate (CID 45098116) is ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is GMUXVPNXBVLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)12-11(14-9(2)15-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-methyl-4-phenyl-1H-imidazole-5-carboxylate?
ethyl 2-methyl-4-phenyl-1H-imidazole-5-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 2-methyl-4-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 45098116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).