ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate

C14H13N3O2 — CID 162659554

IUPACethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#N)c2)[nH]c1C
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)12-9(2)16-13(17-12)11-6-4-5-10(7-11)8-15/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyKJOPJWYEQWZLBT-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 162659554) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID162659554
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C#N)c2)[nH]c1C
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)12-9(2)16-13(17-12)11-6-4-5-10(7-11)8-15/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyKJOPJWYEQWZLBT-UHFFFAOYSA-N
XLogP2.43
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 162659554) is ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(C#N)c2)[nH]c1C.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is KJOPJWYEQWZLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-19-14(18)12-9(2)16-13(17-12)11-6-4-5-10(7-11)8-15/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 162659554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).