| CAS Number | 134271-94-6 |
| Catalog Number | AG009D6A(AGN-PC-0WD7E5) |
| Chemical Name | 3-Methyl-4-nitro-1H-indole |
| IUPAC Name | 3-methyl-4-nitro-1H-indole |
| InChI | InChI=1S/C9H8N2O2/c1-6-5-10-7-3-2-4-8(9(6)7)11(12)13/h2-5,10H,1H3 |
| InChI Key | JSMHPFAGQBYKJS-UHFFFAOYSA-N |
| MDL Number | MFCD00962288 |
| Molecular Formula | C9H8N2O2 |
| Molecular Weight | 176.1720 |
| SMILES | [O-][N+](=O)c1cccc2c1c(C)c[nH]2 |
| Synonyms | 3-methyl-4-nitro-1H-indole,
134271-94-6,
1H-Indole, 3-methyl-4-nitro-,
AC1MWYJ8,
SCHEMBL395905,
JSMHPFAGQBYKJS-UHFFFAOYSA-N,
ZINC5378558,
AKOS030237724,
SB14928,
CID3807122,
|
| Complexity | 214 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.175g/mol |
| Monoisotopic Mass | 176.059g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 61.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number