[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate

C12H11NO5 — CID 154122204

IUPAC[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)C#N)cc1OC(C)=O
InChIInChI=1S/C12H11NO5/c1-7(14)17-11-4-3-9(10(16)6-13)5-12(11)18-8(2)15/h3-5,10,16H,1-2H3
InChIKeyQWHMUOJYXKRDIB-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.09
Rot. Bonds3

About [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate

[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate (PubChem CID 154122204) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
PubChem CID154122204
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)C#N)cc1OC(C)=O
InChIInChI=1S/C12H11NO5/c1-7(14)17-11-4-3-9(10(16)6-13)5-12(11)18-8(2)15/h3-5,10,16H,1-2H3
InChIKeyQWHMUOJYXKRDIB-UHFFFAOYSA-N
XLogP1.09
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
CID 19261483
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate
CID 71347538
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate (CID 154122204) is [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)C#N)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate?
The InChIKey is QWHMUOJYXKRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7(14)17-11-4-3-9(10(16)6-13)5-12(11)18-8(2)15/h3-5,10,16H,1-2H3.
What are the key properties of [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate?
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate has a molecular weight of 249.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate is sourced from PubChem (CID 154122204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).