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

C12H12N2O2 — CID 11117447

IUPACethyl 4-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)11-10(13-8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
InChIKeyCUNDMNJBUKQGRM-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.25
Rot. Bonds3

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

ethyl 4-phenyl-1H-imidazole-5-carboxylate (PubChem CID 11117447) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 4-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-1H-imidazole-5-carboxylate
PubChem CID11117447
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 4-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)11-10(13-8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
InChIKeyCUNDMNJBUKQGRM-UHFFFAOYSA-N
XLogP2.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-1H-imidazole-5-carboxylate (CID 11117447) is ethyl 4-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is CUNDMNJBUKQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)11-10(13-8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 4-phenyl-1H-imidazole-5-carboxylate?
ethyl 4-phenyl-1H-imidazole-5-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 11117447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).