ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate

C15H15N3O3 — CID 162661829

IUPACethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OC
InChIInChI=1S/C15H15N3O3/c1-4-21-15(19)13-10(2)17-14(18(13)20-3)12-7-5-6-11(8-12)9-16/h5-8H,4H2,1-3H3
InChIKeyBWRTULRWLQIJDE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate

ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate (PubChem CID 162661829) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate
PubChem CID162661829
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Nameethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OC
InChIInChI=1S/C15H15N3O3/c1-4-21-15(19)13-10(2)17-14(18(13)20-3)12-7-5-6-11(8-12)9-16/h5-8H,4H2,1-3H3
InChIKeyBWRTULRWLQIJDE-UHFFFAOYSA-N
XLogP1.97
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate (CID 162661829) is ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OC.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate?
The InChIKey is BWRTULRWLQIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-4-21-15(19)13-10(2)17-14(18(13)20-3)12-7-5-6-11(8-12)9-16/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-3-methoxy-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 162661829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).