BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-isochromanone

Graphical representations:

3-isochromanone image

Molecular Formula: C9 H8 O2

Natural Isotopic Abundance Mass: 148.15862

Mono-Isotopic Molecular Masses:

  • C12N14: 148.052429501
  • C13N14: 157.0826230412
  • C12N15: 148.052429501
  • C13N15: 157.0826230412

InCHi String: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2

canonical and isomeric SMILES: C1C2=CC=CC=C2COC1=O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
isochroman-3-one

PUBCHEM iupac CAS NAME
3-isochromanone

PubChem Substance (SID):   85165320   14709503   24862071
PubChem Compound (CID):   78092
KEGG: Compound ID   C07728
CAS Registry IDs:   4385-35-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 359351_ALDRICH   ChemIDplus 004385357   ChemSpider 70470   EINECS 224-493-9   DTP/NCI 160530   NIST 3237810717   ZINC ZINC01530894   UM-BBD c0403   ChemDB 5575757   MMCD cq_04659   MDL MFCD0003005

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.