[2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate

C15H15NO3 — CID 14926381

IUPAC[2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1-n1cccc1C(C)=O
InChIInChI=1S/C15H15NO3/c1-11(17)14-8-5-9-16(14)15-7-4-3-6-13(15)10-19-12(2)18/h3-9H,10H2,1-2H3
InChIKeyMWKZLQCFYZZYKE-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.74
Rot. Bonds4

About [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate

[2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate (PubChem CID 14926381) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate
PubChem CID14926381
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name[2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1-n1cccc1C(C)=O
InChIInChI=1S/C15H15NO3/c1-11(17)14-8-5-9-16(14)15-7-4-3-6-13(15)10-19-12(2)18/h3-9H,10H2,1-2H3
InChIKeyMWKZLQCFYZZYKE-UHFFFAOYSA-N
XLogP2.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[acetyl(methyl)amino]phenyl]methyl acetate
CID 13244169
(1-methyl-2-oxo-3-pyridinyl)methyl acetate
CID 165348634
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
(2-sulfanylphenyl)methyl acetate
CID 118370744
[2-[6-(dimethylamino)-1-sulfanylideneisoquinolin-2-yl]phenyl]methyl acetate
CID 174764091
(2-acetyloxyphenyl)methyl acetate
CID 10889107
(2-propylphenyl)methyl acetate
CID 18363688
[2-(3-oxomorpholin-4-yl)phenyl]methyl acetate
CID 174792483
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
CID 170949242

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate?
The IUPAC name of [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate (CID 14926381) is [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate?
The canonical SMILES for [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate is CC(=O)OCc1ccccc1-n1cccc1C(C)=O.
What is the InChIKey of [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate?
The InChIKey is MWKZLQCFYZZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-11(17)14-8-5-9-16(14)15-7-4-3-6-13(15)10-19-12(2)18/h3-9H,10H2,1-2H3.
What are the key properties of [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate?
[2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate has a molecular weight of 257.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylpyrrol-1-yl)phenyl]methyl acetate is sourced from PubChem (CID 14926381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).