(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate

C11H9NO5 — CID 46949718

IUPAC(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate
SMILESCOc1cc(C#N)c(OC(C)=O)c2c1OCO2
InChIInChI=1S/C11H9NO5/c1-6(13)17-9-7(4-12)3-8(14-2)10-11(9)16-5-15-10/h3H,5H2,1-2H3
InChIKeyKNOCSGBYKRYSBI-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.22
Rot. Bonds2

About (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate

(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate (PubChem CID 46949718) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate.

Molecular Properties

Compound Name(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate
PubChem CID46949718
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate
SMILESCOc1cc(C#N)c(OC(C)=O)c2c1OCO2
InChIInChI=1S/C11H9NO5/c1-6(13)17-9-7(4-12)3-8(14-2)10-11(9)16-5-15-10/h3H,5H2,1-2H3
InChIKeyKNOCSGBYKRYSBI-UHFFFAOYSA-N
XLogP1.22
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
CID 91973386
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate
CID 13337441
4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 15559838
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
[2,6-dimethoxy-4-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl] acetate
CID 3039670
(2-cyano-6-methylphenyl) acetate
CID 91679427
6-ethyl-5,8-dimethoxy-2,3-dihydro-1,4-benzodioxine
CID 130420635
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
CID 57333724

Frequently Asked Questions

What is the IUPAC name of (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate?
The IUPAC name of (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate (CID 46949718) is (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate.
What is the SMILES notation for (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate?
The canonical SMILES for (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate is COc1cc(C#N)c(OC(C)=O)c2c1OCO2.
What is the InChIKey of (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate?
The InChIKey is KNOCSGBYKRYSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-6(13)17-9-7(4-12)3-8(14-2)10-11(9)16-5-15-10/h3H,5H2,1-2H3.
What are the key properties of (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate?
(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate has a molecular weight of 235.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate is sourced from PubChem (CID 46949718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).