3-(Isopropylamino)-4-nitrobenzoic acid - CAS 761388-52-7
Catalog: |
BB060583 |
Product Name: |
3-(Isopropylamino)-4-nitrobenzoic acid |
CAS: |
761388-52-7 |
Synonyms: |
3-(Isopropylamino)-4-nitrobenzoic acid; 3-(Isopropylamino)-4-nitrobenzoicacid; 4-nitro-3-(propan-2-ylamino)benzoic acid; 4-nitro-3-[(propan-2-yl)amino]benzoic acid |
IUPAC Name: | 4-nitro-3-(propan-2-ylamino)benzoic acid |
Description: | 3-(Isopropylamino)-4-nitrobenzoic acid |
Molecular Weight: | 224.21 |
Molecular Formula: | C10H12N2O4 |
Canonical SMILES: | CC(C)NC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C10H12N2O4/c1-6(2)11-8-5-7(10(13)14)3-4-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14) |
InChI Key: | GELWNFNXTXIYIH-UHFFFAOYSA-N |
Complexity: | 275 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 224.07970687 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 224.07970687 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 95.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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