[(S)-cyano-(2-methoxyphenyl)methyl] acetate

C11H11NO3 — CID 12026062

IUPAC[(S)-cyano-(2-methoxyphenyl)methyl] acetate
SMILESCOc1ccccc1[C@@H](C#N)OC(C)=O
InChIInChI=1S/C11H11NO3/c1-8(13)15-11(7-12)9-5-3-4-6-10(9)14-2/h3-6,11H,1-2H3/t11-/m1/s1
InChIKeyVMIZULQAVBMBAA-LLVKDONJSA-N
MW205.21 g/mol
LogP1.82
Rot. Bonds3

About [(S)-cyano-(2-methoxyphenyl)methyl] acetate

[(S)-cyano-(2-methoxyphenyl)methyl] acetate (PubChem CID 12026062) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is [(S)-cyano-(2-methoxyphenyl)methyl] acetate.

Molecular Properties

Compound Name[(S)-cyano-(2-methoxyphenyl)methyl] acetate
PubChem CID12026062
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name[(S)-cyano-(2-methoxyphenyl)methyl] acetate
SMILESCOc1ccccc1[C@@H](C#N)OC(C)=O
InChIInChI=1S/C11H11NO3/c1-8(13)15-11(7-12)9-5-3-4-6-10(9)14-2/h3-6,11H,1-2H3/t11-/m1/s1
InChIKeyVMIZULQAVBMBAA-LLVKDONJSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(2-methoxyphenyl)methyl] acetate?
The IUPAC name of [(S)-cyano-(2-methoxyphenyl)methyl] acetate (CID 12026062) is [(S)-cyano-(2-methoxyphenyl)methyl] acetate.
What is the SMILES notation for [(S)-cyano-(2-methoxyphenyl)methyl] acetate?
The canonical SMILES for [(S)-cyano-(2-methoxyphenyl)methyl] acetate is COc1ccccc1[C@@H](C#N)OC(C)=O.
What is the InChIKey of [(S)-cyano-(2-methoxyphenyl)methyl] acetate?
The InChIKey is VMIZULQAVBMBAA-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)15-11(7-12)9-5-3-4-6-10(9)14-2/h3-6,11H,1-2H3/t11-/m1/s1.
What are the key properties of [(S)-cyano-(2-methoxyphenyl)methyl] acetate?
[(S)-cyano-(2-methoxyphenyl)methyl] acetate has a molecular weight of 205.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(2-methoxyphenyl)methyl] acetate is sourced from PubChem (CID 12026062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).