| CAS Number | 1082041-51-7 |
| Catalog Number | AG009993 |
| Chemical Name | 1H-Indole-6-carbonitrile, 4-nitro- |
| IUPAC Name | 4-nitro-1H-indole-6-carbonitrile |
| InChI | InChI=1S/C9H5N3O2/c10-5-6-3-8-7(1-2-11-8)9(4-6)12(13)14/h1-4,11H |
| InChI Key | IFKCCURHRRCLCS-UHFFFAOYSA-N |
| MDL Number | MFCD11007868 |
| Molecular Formula | C9H5N3O2 |
| Molecular Weight | 187.1549 |
| SMILES | [N+](=O)([O-])C1=C2C=CNC2=CC(=C1)C#N |
| Synonyms | 4-nitro-1H-indole-6-carbonitrile,
6-Cyano-4-nitro indole,
1082041-51-7,
1h-indole-6-carbonitrile,4-nitro-,
ZINC42689668,
1H-Indole-6-carbonitrile, 4-nitro-,
AKOS006302542,
FT-0751576,
W-1338,
3420-02-8,
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| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.158g/mol |
| Monoisotopic Mass | 187.038g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 85.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number