BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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(-)-cotinine

(-)-cotinine synonyms

Cotinine (-); (S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone

Wikipedia:

Graphical representations:

(-)-cotinine image

Molecular Formula: C10 H12 N2 O

Natural Isotopic Abundance Mass: 176.21508

Mono-Isotopic Molecular Masses:

  • C12N14: 176.0949630177
  • C13N14: 186.1285113957
  • C12N15: 178.0890328041
  • C13N15: 188.1225811821

InCHi String: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

canonical SMILES: CN1C(CCC1=O)C2=CN=CC=C2

isomeric SMILES: CN1[C@@H](CCC1=O)C2=CN=CC=C2

PUBCHEM iupac NAME
(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

PUBCHEM iupac TRADITIONAL NAME
(5S)-1-methyl-5-(3-pyridyl)-2-pyrrolidone

PUBCHEM iupac OPENEYE NAME
(5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one

PUBCHEM iupac CAS NAME
(5S)-1-methyl-5-(3-pyridyl)-2-pyrrolidinone

PUBCHEM iupac SYSTEMATIC NAME
(5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one

PubChem Substance (SID):   85165356   1096246   11537576
PubChem Compound (CID):   854019
KEGG: Compound ID   n/a
CAS Registry IDs:   486-56-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C5923_SIGMA   ZINC ZINC00402766   PDSP Prestwick_134   MMCD cq_10869   MDL MFCD00077696

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.