| CAS Number | 79473-05-5 |
| Catalog Number | AG01A2US(AGN-PC-0WOJCM) |
| Chemical Name | 2-(5-Nitro-1H-indol-3-yl)acetic acid |
| IUPAC Name | 2-(5-nitro-1H-indol-3-yl)acetic acid |
| InChI | InChI=1S/C10H8N2O4/c13-10(14)3-6-5-11-9-2-1-7(12(15)16)4-8(6)9/h1-2,4-5,11H,3H2,(H,13,14) |
| InChI Key | VDGWJLCMLXSEPW-UHFFFAOYSA-N |
| MDL Number | MFCD16737545 |
| Molecular Formula | C10H8N2O4 |
| Molecular Weight | 220.1815 |
| SMILES | O=C(O)CC1=CNC2=C1C=C([N+]([O-])=O)C=C2 |
| Synonyms | 2-(5-nitro-1H-indol-3-yl)acetic acid,
79473-05-5,
5-Nitroindole-3-acetic Acid,
SCHEMBL18189675,
ZINC51952500,
AKOS011637558,
MCULE-7406354138,
NE21878,
SY058697,
MFCD16737545 (95%),
Z1526503231,
(5-nitro-indol-3-yl)-acetic acid,
|
| Complexity | 302 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.184g/mol |
| Monoisotopic Mass | 220.048g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 98.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number