| CAS Number | 1427501-54-9 |
| Catalog Number | AG00HWM2(AGN-PC-0WCYV0) |
| Chemical Name | METHYL 2-AMINO-3-IODO-5-NITROBENZOATE |
| IUPAC Name | methyl 2-amino-3-iodo-5-nitrobenzoate |
| InChI | InChI=1S/C8H7IN2O4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/h2-3H,10H2,1H3 |
| InChI Key | JGLIHRORSOKBPN-UHFFFAOYSA-N |
| MDL Number | MFCD23703433 |
| Molecular Formula | C8H7IN2O4 |
| Molecular Weight | 322.0566 |
| SMILES | COC(=O)C1=CC(=CC(I)=C1N)[N+]([O-])=O |
| Synonyms | METHYL 2-AMINO-3-IODO-5-NITROBENZOATE,
1427501-54-9,
MFCD23703433,
ZINC95643193,
AS-35419,
AX8266421,
X-2478,
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| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.945g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.058g/mol |
| Monoisotopic Mass | 321.945g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 98.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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