phenyl 2-cyano-2-methoxypropanoate

C11H11NO3 — CID 139826824

IUPACphenyl 2-cyano-2-methoxypropanoate
SMILESCOC(C)(C#N)C(=O)Oc1ccccc1
InChIInChI=1S/C11H11NO3/c1-11(8-12,14-2)10(13)15-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyKXQGFJYBVNMBLT-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.52
Rot. Bonds3

About phenyl 2-cyano-2-methoxypropanoate

phenyl 2-cyano-2-methoxypropanoate (PubChem CID 139826824) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is phenyl 2-cyano-2-methoxypropanoate.

Molecular Properties

Compound Namephenyl 2-cyano-2-methoxypropanoate
PubChem CID139826824
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namephenyl 2-cyano-2-methoxypropanoate
SMILESCOC(C)(C#N)C(=O)Oc1ccccc1
InChIInChI=1S/C11H11NO3/c1-11(8-12,14-2)10(13)15-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyKXQGFJYBVNMBLT-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

tert-butyl 2-cyano-2-phenoxypropanoate
CID 139826805
phenyl 2-amino-2-methylpropanoate
CID 22002021
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
benzyl 2-cyano-2-phenoxypropanoate
CID 139826780
acetonitrile;phenyl acetate
CID 175488590
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
diphenyl 2,2-bis(2-cyanoethyl)propanedioate
CID 146481214
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816

Frequently Asked Questions

What is the IUPAC name of phenyl 2-cyano-2-methoxypropanoate?
The IUPAC name of phenyl 2-cyano-2-methoxypropanoate (CID 139826824) is phenyl 2-cyano-2-methoxypropanoate.
What is the SMILES notation for phenyl 2-cyano-2-methoxypropanoate?
The canonical SMILES for phenyl 2-cyano-2-methoxypropanoate is COC(C)(C#N)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-cyano-2-methoxypropanoate?
The InChIKey is KXQGFJYBVNMBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-11(8-12,14-2)10(13)15-9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of phenyl 2-cyano-2-methoxypropanoate?
phenyl 2-cyano-2-methoxypropanoate has a molecular weight of 205.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-cyano-2-methoxypropanoate is sourced from PubChem (CID 139826824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).