methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate

C13H11N3O2 — CID 11032034

IUPACmethyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O2/c1-18-13(17)12-7-15-9-16(12)8-11-4-2-10(6-14)3-5-11/h2-5,7,9H,8H2,1H3
InChIKeyMXKKRKBZTNRWJQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.59
Rot. Bonds3

About methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate

methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate (PubChem CID 11032034) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
PubChem CID11032034
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O2/c1-18-13(17)12-7-15-9-16(12)8-11-4-2-10(6-14)3-5-11/h2-5,7,9H,8H2,1H3
InChIKeyMXKKRKBZTNRWJQ-UHFFFAOYSA-N
XLogP1.59
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate (CID 11032034) is methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate is COC(=O)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
The InChIKey is MXKKRKBZTNRWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-13(17)12-7-15-9-16(12)8-11-4-2-10(6-14)3-5-11/h2-5,7,9H,8H2,1H3.
What are the key properties of methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanophenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 11032034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).