ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate

C14H13N3O2 — CID 114203796

IUPACethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(C)c2C#N)cn1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)12-8-17(9-16-12)13-6-4-5-10(2)11(13)7-15/h4-6,8-9H,3H2,1-2H3
InChIKeySDEWZSZZCBGUIK-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.23
Rot. Bonds3

About ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate

ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate (PubChem CID 114203796) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
PubChem CID114203796
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(C)c2C#N)cn1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)12-8-17(9-16-12)13-6-4-5-10(2)11(13)7-15/h4-6,8-9H,3H2,1-2H3
InChIKeySDEWZSZZCBGUIK-UHFFFAOYSA-N
XLogP2.23
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-fluorophenyl)imidazole-4-carboxylate
CID 154325147
ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
CID 114203807
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
CID 88893252
CID 88893252
1-[1-(2-fluoro-3-methylphenyl)imidazol-4-yl]ethanone
CID 118600908
ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
CID 114203638
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
CID 107346828
ethyl 1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 114203723
ethyl 1-(2-fluoro-3-methylphenyl)triazole-4-carboxylate
CID 165488851
ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
CID 114203737
ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
CID 70922437

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate (CID 114203796) is ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(C)c2C#N)cn1.
What is the InChIKey of ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate?
The InChIKey is SDEWZSZZCBGUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-19-14(18)12-8-17(9-16-12)13-6-4-5-10(2)11(13)7-15/h4-6,8-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate?
ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 114203796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).