(2S)-1-benzoylpyrrolidine-2-carbonitrile

C12H12N2O — CID 46879354

IUPAC(2S)-1-benzoylpyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C12H12N2O/c13-9-11-7-4-8-14(11)12(15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2/t11-/m0/s1
InChIKeyTZJYTZICOAVBNI-NSHDSACASA-N
MW200.24 g/mol
LogP1.81
Rot. Bonds1

About (2S)-1-benzoylpyrrolidine-2-carbonitrile

(2S)-1-benzoylpyrrolidine-2-carbonitrile (PubChem CID 46879354) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S)-1-benzoylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-benzoylpyrrolidine-2-carbonitrile
PubChem CID46879354
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name(2S)-1-benzoylpyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C12H12N2O/c13-9-11-7-4-8-14(11)12(15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2/t11-/m0/s1
InChIKeyTZJYTZICOAVBNI-NSHDSACASA-N
XLogP1.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-benzoylpyrrolidine-2-carbonitrile (CID 46879354) is (2S)-1-benzoylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-benzoylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-benzoylpyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-benzoylpyrrolidine-2-carbonitrile?
The InChIKey is TZJYTZICOAVBNI-NSHDSACASA-N. The full InChI is InChI=1S/C12H12N2O/c13-9-11-7-4-8-14(11)12(15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2/t11-/m0/s1.
What are the key properties of (2S)-1-benzoylpyrrolidine-2-carbonitrile?
(2S)-1-benzoylpyrrolidine-2-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 46879354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).