(4,5-dimethylimidazol-1-yl)methyl benzoate

C13H14N2O2 — CID 75515249

IUPAC(4,5-dimethylimidazol-1-yl)methyl benzoate
SMILESCc1ncn(COC(=O)c2ccccc2)c1C
InChIInChI=1S/C13H14N2O2/c1-10-11(2)15(8-14-10)9-17-13(16)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyGRARLDUDLKOURO-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.31
Rot. Bonds3

About (4,5-dimethylimidazol-1-yl)methyl benzoate

(4,5-dimethylimidazol-1-yl)methyl benzoate (PubChem CID 75515249) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (4,5-dimethylimidazol-1-yl)methyl benzoate.

Molecular Properties

Compound Name(4,5-dimethylimidazol-1-yl)methyl benzoate
PubChem CID75515249
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(4,5-dimethylimidazol-1-yl)methyl benzoate
SMILESCc1ncn(COC(=O)c2ccccc2)c1C
InChIInChI=1S/C13H14N2O2/c1-10-11(2)15(8-14-10)9-17-13(16)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyGRARLDUDLKOURO-UHFFFAOYSA-N
XLogP2.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylimidazol-1-yl)methyl benzoate?
The IUPAC name of (4,5-dimethylimidazol-1-yl)methyl benzoate (CID 75515249) is (4,5-dimethylimidazol-1-yl)methyl benzoate.
What is the SMILES notation for (4,5-dimethylimidazol-1-yl)methyl benzoate?
The canonical SMILES for (4,5-dimethylimidazol-1-yl)methyl benzoate is Cc1ncn(COC(=O)c2ccccc2)c1C.
What is the InChIKey of (4,5-dimethylimidazol-1-yl)methyl benzoate?
The InChIKey is GRARLDUDLKOURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-11(2)15(8-14-10)9-17-13(16)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of (4,5-dimethylimidazol-1-yl)methyl benzoate?
(4,5-dimethylimidazol-1-yl)methyl benzoate has a molecular weight of 230.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylimidazol-1-yl)methyl benzoate is sourced from PubChem (CID 75515249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).