methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate

C13H14N2O3 — CID 70490809

IUPACmethyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cc2ncc[nH]2)ccc1OC
InChIInChI=1S/C13H14N2O3/c1-17-11-4-3-9(7-10(11)13(16)18-2)8-12-14-5-6-15-12/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyIVYMCRONQXBOFV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.80
Rot. Bonds4

About methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate

methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate (PubChem CID 70490809) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate
PubChem CID70490809
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cc2ncc[nH]2)ccc1OC
InChIInChI=1S/C13H14N2O3/c1-17-11-4-3-9(7-10(11)13(16)18-2)8-12-14-5-6-15-12/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyIVYMCRONQXBOFV-UHFFFAOYSA-N
XLogP1.80
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate?
The IUPAC name of methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate (CID 70490809) is methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate?
The canonical SMILES for methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate is COC(=O)c1cc(Cc2ncc[nH]2)ccc1OC.
What is the InChIKey of methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate?
The InChIKey is IVYMCRONQXBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-11-4-3-9(7-10(11)13(16)18-2)8-12-14-5-6-15-12/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate?
methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate has a molecular weight of 246.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-imidazol-2-ylmethyl)-2-methoxybenzoate is sourced from PubChem (CID 70490809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).