| CAS Number | 1261438-26-9 |
| Catalog Number | AG01BFYG |
| Chemical Name | 3-Amino-4-nitrobenzeneacetic acid |
| IUPAC Name | 2-(3-amino-4-nitrophenyl)acetic acid |
| InChI | InChI=1S/C8H8N2O4/c9-6-3-5(4-8(11)12)1-2-7(6)10(13)14/h1-3H,4,9H2,(H,11,12) |
| InChI Key | OVTHDQWLOHGHPN-UHFFFAOYSA-N |
| MDL Number | MFCD28656911 |
| Molecular Formula | C8H8N2O4 |
| Molecular Weight | 196.1601 |
| SMILES | NC1=C([N+]([O-])=O)C=CC(CC(O)=O)=C1 |
| Synonyms | 2-(3-amino-4-nitrophenyl)acetic acid,
1261438-26-9,
SCHEMBL4857085,
ZINC98209956,
AKOS024070106,
NE50082,
Z1918018554,
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| Complexity | 238 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.162g/mol |
| Monoisotopic Mass | 196.048g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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