methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate

C15H15N3O3 — CID 65339391

IUPACmethyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(OC)c(C#N)c1
InChIInChI=1S/C15H15N3O3/c1-10-17-8-13(15(19)21-3)18(10)9-11-4-5-14(20-2)12(6-11)7-16/h4-6,8H,9H2,1-3H3
InChIKeyCAERQOCLJCCTQF-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.91
Rot. Bonds4

About methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate

methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 65339391) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID65339391
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(OC)c(C#N)c1
InChIInChI=1S/C15H15N3O3/c1-10-17-8-13(15(19)21-3)18(10)9-11-4-5-14(20-2)12(6-11)7-16/h4-6,8H,9H2,1-3H3
InChIKeyCAERQOCLJCCTQF-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate (CID 65339391) is methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1Cc1ccc(OC)c(C#N)c1.
What is the InChIKey of methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is CAERQOCLJCCTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-17-8-13(15(19)21-3)18(10)9-11-4-5-14(20-2)12(6-11)7-16/h4-6,8H,9H2,1-3H3.
What are the key properties of methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).