(1-cyano-2-methyl-2-phenylcyclopropyl) acetate

C13H13NO2 — CID 539178

IUPAC(1-cyano-2-methyl-2-phenylcyclopropyl) acetate
SMILESCC(=O)OC1(C#N)CC1(C)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-10(15)16-13(9-14)8-12(13,2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyOLIVGPFSOWZAFP-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.17
Rot. Bonds2

About (1-cyano-2-methyl-2-phenylcyclopropyl) acetate

(1-cyano-2-methyl-2-phenylcyclopropyl) acetate (PubChem CID 539178) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1-cyano-2-methyl-2-phenylcyclopropyl) acetate.

Molecular Properties

Compound Name(1-cyano-2-methyl-2-phenylcyclopropyl) acetate
PubChem CID539178
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1-cyano-2-methyl-2-phenylcyclopropyl) acetate
SMILESCC(=O)OC1(C#N)CC1(C)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-10(15)16-13(9-14)8-12(13,2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyOLIVGPFSOWZAFP-UHFFFAOYSA-N
XLogP2.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-phenylcyclopropyl) acetate
CID 121216912
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
CID 13227702
2,2-diphenyl-1-trimethylsilyloxycyclopropane-1-carbonitrile
CID 13199261
trans-(1S,2R)-1-amino-2-methyl-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 126795409
[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 10381563
[(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-yl] acetate
CID 708780
(1-methyl-2,2-diphenylcyclopropyl)benzene
CID 14338185
methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
CID 134847838
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
2-(1-acetyl-2-methyl-4,4-diphenylpyrrolidin-2-yl)acetonitrile
CID 102198649
(3R)-5-acetyl-3,4-diphenylpyrrolidine-3-carbonitrile
CID 167030258

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methyl-2-phenylcyclopropyl) acetate?
The IUPAC name of (1-cyano-2-methyl-2-phenylcyclopropyl) acetate (CID 539178) is (1-cyano-2-methyl-2-phenylcyclopropyl) acetate.
What is the SMILES notation for (1-cyano-2-methyl-2-phenylcyclopropyl) acetate?
The canonical SMILES for (1-cyano-2-methyl-2-phenylcyclopropyl) acetate is CC(=O)OC1(C#N)CC1(C)c1ccccc1.
What is the InChIKey of (1-cyano-2-methyl-2-phenylcyclopropyl) acetate?
The InChIKey is OLIVGPFSOWZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10(15)16-13(9-14)8-12(13,2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of (1-cyano-2-methyl-2-phenylcyclopropyl) acetate?
(1-cyano-2-methyl-2-phenylcyclopropyl) acetate has a molecular weight of 215.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methyl-2-phenylcyclopropyl) acetate is sourced from PubChem (CID 539178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).