methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate

C13H14N2O2 — CID 62331146

IUPACmethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccc(C)cc2)[nH]1
InChIInChI=1S/C13H14N2O2/c1-9-3-5-10(6-4-9)7-12-14-8-11(15-12)13(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyJCIARVQJLCLRJY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate

methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate (PubChem CID 62331146) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
PubChem CID62331146
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(Cc2ccc(C)cc2)[nH]1
InChIInChI=1S/C13H14N2O2/c1-9-3-5-10(6-4-9)7-12-14-8-11(15-12)13(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyJCIARVQJLCLRJY-UHFFFAOYSA-N
XLogP2.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate (CID 62331146) is methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(Cc2ccc(C)cc2)[nH]1.
What is the InChIKey of methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate?
The InChIKey is JCIARVQJLCLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-3-5-10(6-4-9)7-12-14-8-11(15-12)13(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate?
methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 62331146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).