[5-(cyanomethyl)-2-methoxyphenyl] acetate

C11H11NO3 — CID 11052761

IUPAC[5-(cyanomethyl)-2-methoxyphenyl] acetate
SMILESCOc1ccc(CC#N)cc1OC(C)=O
InChIInChI=1S/C11H11NO3/c1-8(13)15-11-7-9(5-6-12)3-4-10(11)14-2/h3-4,7H,5H2,1-2H3
InChIKeyNIYLEGBISCPUTE-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.69
Rot. Bonds3

About [5-(cyanomethyl)-2-methoxyphenyl] acetate

[5-(cyanomethyl)-2-methoxyphenyl] acetate (PubChem CID 11052761) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is [5-(cyanomethyl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-(cyanomethyl)-2-methoxyphenyl] acetate
PubChem CID11052761
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name[5-(cyanomethyl)-2-methoxyphenyl] acetate
SMILESCOc1ccc(CC#N)cc1OC(C)=O
InChIInChI=1S/C11H11NO3/c1-8(13)15-11-7-9(5-6-12)3-4-10(11)14-2/h3-4,7H,5H2,1-2H3
InChIKeyNIYLEGBISCPUTE-UHFFFAOYSA-N
XLogP1.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-(4-ethenoxy-3-methoxyphenyl)acetonitrile
CID 123266381
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
[4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
CID 170886217
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368

Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-2-methoxyphenyl] acetate?
The IUPAC name of [5-(cyanomethyl)-2-methoxyphenyl] acetate (CID 11052761) is [5-(cyanomethyl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-(cyanomethyl)-2-methoxyphenyl] acetate?
The canonical SMILES for [5-(cyanomethyl)-2-methoxyphenyl] acetate is COc1ccc(CC#N)cc1OC(C)=O.
What is the InChIKey of [5-(cyanomethyl)-2-methoxyphenyl] acetate?
The InChIKey is NIYLEGBISCPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)15-11-7-9(5-6-12)3-4-10(11)14-2/h3-4,7H,5H2,1-2H3.
What are the key properties of [5-(cyanomethyl)-2-methoxyphenyl] acetate?
[5-(cyanomethyl)-2-methoxyphenyl] acetate has a molecular weight of 205.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 11052761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).