[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate

C14H14N2O4 — CID 71105168

IUPAC[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate
SMILESCC(=O)c1ncc(CO)n1COC(=O)c1ccccc1
InChIInChI=1S/C14H14N2O4/c1-10(18)13-15-7-12(8-17)16(13)9-20-14(19)11-5-3-2-4-6-11/h2-7,17H,8-9H2,1H3
InChIKeyQZWZAFQAKPAHBP-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.39
Rot. Bonds5

About [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate

[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate (PubChem CID 71105168) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate.

Molecular Properties

Compound Name[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate
PubChem CID71105168
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate
SMILESCC(=O)c1ncc(CO)n1COC(=O)c1ccccc1
InChIInChI=1S/C14H14N2O4/c1-10(18)13-15-7-12(8-17)16(13)9-20-14(19)11-5-3-2-4-6-11/h2-7,17H,8-9H2,1H3
InChIKeyQZWZAFQAKPAHBP-UHFFFAOYSA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-dimethylimidazol-1-yl)methyl benzoate
CID 75515249
(2-acetyl-1H-imidazol-5-yl)methyl benzoate
CID 159771076
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
carbon dioxide;(5-ethylfuro[3,2-b]pyrrol-4-yl)methyl benzoate
CID 161442587
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
potassium hydroxymethyl benzoate
CID 22993318
2-methylpent-2-enyl benzoate
CID 67081704
benzyl 4-acetylbenzoate
CID 590101
benzyl acetate;benzyl benzoate
CID 158805672
[2-(hydroxymethyl)-4-pyridinyl]methyl benzoate
CID 59478710

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate?
The IUPAC name of [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate (CID 71105168) is [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate.
What is the SMILES notation for [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate?
The canonical SMILES for [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate is CC(=O)c1ncc(CO)n1COC(=O)c1ccccc1.
What is the InChIKey of [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate?
The InChIKey is QZWZAFQAKPAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10(18)13-15-7-12(8-17)16(13)9-20-14(19)11-5-3-2-4-6-11/h2-7,17H,8-9H2,1H3.
What are the key properties of [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate?
[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate has a molecular weight of 274.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate is sourced from PubChem (CID 71105168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).