acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate

C14H14N2O4 — CID 90154672

IUPACacetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate
SMILESCC(=O)OCOC(=O)c1ccccc1-n1ccnc1C
InChIInChI=1S/C14H14N2O4/c1-10-15-7-8-16(10)13-6-4-3-5-12(13)14(18)20-9-19-11(2)17/h3-8H,9H2,1-2H3
InChIKeyKYAHWUFPPHVQNW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.86
Rot. Bonds4

About acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate

acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate (PubChem CID 90154672) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate
PubChem CID90154672
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameacetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate
SMILESCC(=O)OCOC(=O)c1ccccc1-n1ccnc1C
InChIInChI=1S/C14H14N2O4/c1-10-15-7-8-16(10)13-6-4-3-5-12(13)14(18)20-9-19-11(2)17/h3-8H,9H2,1-2H3
InChIKeyKYAHWUFPPHVQNW-UHFFFAOYSA-N
XLogP1.86
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate?
The IUPAC name of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate (CID 90154672) is acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate.
What is the SMILES notation for acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate?
The canonical SMILES for acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate is CC(=O)OCOC(=O)c1ccccc1-n1ccnc1C.
What is the InChIKey of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate?
The InChIKey is KYAHWUFPPHVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10-15-7-8-16(10)13-6-4-3-5-12(13)14(18)20-9-19-11(2)17/h3-8H,9H2,1-2H3.
What are the key properties of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate?
acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate has a molecular weight of 274.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate is sourced from PubChem (CID 90154672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).