| CAS Number | 123604-27-3 |
| Catalog Number | AG000KV1(AGN-PC-001RP0) |
| Chemical Name | 4-Nitroindole-3-carboxylic acid |
| IUPAC Name | 4-nitro-1H-indole-3-carboxylic acid |
| InChI | InChI=1S/C9H6N2O4/c12-9(13)5-4-10-6-2-1-3-7(8(5)6)11(14)15/h1-4,10H,(H,12,13) |
| InChI Key | BYWPORVVGREGBC-UHFFFAOYSA-N |
| MDL Number | MFCD07776774 |
| Molecular Formula | C9H6N2O4 |
| Molecular Weight | 206.1549 |
| SMILES | OC(C1C2=C(C=CC=C2[N+]([O-])=O)NC=1)=O |
| Synonyms | 4-nitro-1H-indole-3-carboxylic acid,
123604-27-3,
4-NITROINDOLE-3-CARBOXYLIC ACID,
1H-Indole-3-carboxylicacid, 4-nitro-,
ACMC-20mqnw,
SCHEMBL20120121,
CTK0H0278,
DTXSID60561521,
ZINC22015807,
AKOS005362551,
MCULE-8233165329,
NE30039,
QC-8234,
1H-Indole-3-carboxylic acid, 4-nitro-,
SC-59878,
Z1814381807,
1H-Indole-3-carboxylic acid, 4-nitro- (9CI),
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| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.157g/mol |
| Monoisotopic Mass | 206.033g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 98.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number