methyl 2-benzyl-1H-imidazole-5-carboxylate

C12H12N2O2 — CID 62252847

IUPACmethyl 2-benzyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccccc2)[nH]1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)10-8-13-11(14-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
InChIKeyYVOMEVFUFWTVFC-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-benzyl-1H-imidazole-5-carboxylate

methyl 2-benzyl-1H-imidazole-5-carboxylate (PubChem CID 62252847) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-benzyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-1H-imidazole-5-carboxylate
PubChem CID62252847
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 2-benzyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccccc2)[nH]1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)10-8-13-11(14-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
InChIKeyYVOMEVFUFWTVFC-UHFFFAOYSA-N
XLogP1.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-benzyl-1H-imidazole-5-carboxylate (CID 62252847) is methyl 2-benzyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzyl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-benzyl-1H-imidazole-5-carboxylate is COC(=O)c1cnc(Cc2ccccc2)[nH]1.
What is the InChIKey of methyl 2-benzyl-1H-imidazole-5-carboxylate?
The InChIKey is YVOMEVFUFWTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(15)10-8-13-11(14-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14).
What are the key properties of methyl 2-benzyl-1H-imidazole-5-carboxylate?
methyl 2-benzyl-1H-imidazole-5-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 62252847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).