trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate

C12H11NO2 — CID 15565151

IUPACtrans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]1(C#N)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-15-11(14)10-7-12(10,8-13)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-,12-/m0/s1
InChIKeyDVKFJRIENCTWKL-JQWIXIFHSA-N
MW201.23 g/mol
LogP1.64
Rot. Bonds2

About trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate (PubChem CID 15565151) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
PubChem CID15565151
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Nametrans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]1(C#N)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-15-11(14)10-7-12(10,8-13)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-,12-/m0/s1
InChIKeyDVKFJRIENCTWKL-JQWIXIFHSA-N
XLogP1.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate (CID 15565151) is trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@]1(C#N)c1ccccc1.
What is the InChIKey of trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate?
The InChIKey is DVKFJRIENCTWKL-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-11(14)10-7-12(10,8-13)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate has a molecular weight of 201.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 15565151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).