[(S)-cyano(phenyl)methyl] benzoate

C15H11NO2 — CID 12024906

IUPAC[(S)-cyano(phenyl)methyl] benzoate
SMILESN#C[C@@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H/t14-/m1/s1
InChIKeyAXAACNNFMJZAGJ-CQSZACIVSA-N
MW237.26 g/mol
LogP3.11
Rot. Bonds3

About [(S)-cyano(phenyl)methyl] benzoate

[(S)-cyano(phenyl)methyl] benzoate (PubChem CID 12024906) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is [(S)-cyano(phenyl)methyl] benzoate.

Molecular Properties

Compound Name[(S)-cyano(phenyl)methyl] benzoate
PubChem CID12024906
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name[(S)-cyano(phenyl)methyl] benzoate
SMILESN#C[C@@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H/t14-/m1/s1
InChIKeyAXAACNNFMJZAGJ-CQSZACIVSA-N
XLogP3.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(S)-cyano(phenyl)methyl] benzoate?
The IUPAC name of [(S)-cyano(phenyl)methyl] benzoate (CID 12024906) is [(S)-cyano(phenyl)methyl] benzoate.
What is the SMILES notation for [(S)-cyano(phenyl)methyl] benzoate?
The canonical SMILES for [(S)-cyano(phenyl)methyl] benzoate is N#C[C@@H](OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(S)-cyano(phenyl)methyl] benzoate?
The InChIKey is AXAACNNFMJZAGJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H/t14-/m1/s1.
What are the key properties of [(S)-cyano(phenyl)methyl] benzoate?
[(S)-cyano(phenyl)methyl] benzoate has a molecular weight of 237.26 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano(phenyl)methyl] benzoate is sourced from PubChem (CID 12024906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).