(3-acetyloxy-5-carbonocyanidoylphenyl) acetate

C12H9NO5 — CID 154086900

IUPAC(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)C#N)c1
InChIInChI=1S/C12H9NO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,1-2H3
InChIKeyFFPPAJGCFIUAQO-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.24
Rot. Bonds3

About (3-acetyloxy-5-carbonocyanidoylphenyl) acetate

(3-acetyloxy-5-carbonocyanidoylphenyl) acetate (PubChem CID 154086900) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (3-acetyloxy-5-carbonocyanidoylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
PubChem CID154086900
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)C#N)c1
InChIInChI=1S/C12H9NO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,1-2H3
InChIKeyFFPPAJGCFIUAQO-UHFFFAOYSA-N
XLogP1.24
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-diacetyloxybenzoate
CID 7474700
(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate
CID 21273824
2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
CID 101248297
acetonitrile;phenyl acetate
CID 175488590
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
[3-acetyloxy-5-[[4-[4-[(3,5-diacetyloxybenzoyl)amino]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 122548272
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
[4-(cyanoamino)phenyl] acetate
CID 102425642
(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol
CID 131732095

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-carbonocyanidoylphenyl) acetate?
The IUPAC name of (3-acetyloxy-5-carbonocyanidoylphenyl) acetate (CID 154086900) is (3-acetyloxy-5-carbonocyanidoylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-5-carbonocyanidoylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-5-carbonocyanidoylphenyl) acetate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)C#N)c1.
What is the InChIKey of (3-acetyloxy-5-carbonocyanidoylphenyl) acetate?
The InChIKey is FFPPAJGCFIUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,1-2H3.
What are the key properties of (3-acetyloxy-5-carbonocyanidoylphenyl) acetate?
(3-acetyloxy-5-carbonocyanidoylphenyl) acetate has a molecular weight of 247.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-carbonocyanidoylphenyl) acetate is sourced from PubChem (CID 154086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).