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160219-82-9 | Benzoic acid, 3-nitro-4-(2-propen-1-ylamino)-
CAS No: 160219-82-9 Catalog No: AG001RRQ MDL No:
Product Description
Catalog Number:
AG001RRQ
Chemical Name:
Benzoic acid, 3-nitro-4-(2-propen-1-ylamino)-
CAS Number:
160219-82-9
Molecular Formula:
C10H10N2O4
Molecular Weight:
222.1974
IUPAC Name:
3-nitro-4-(prop-2-enylamino)benzoic acid
InChI:
InChI=1S/C10H10N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h2-4,6,11H,1,5H2,(H,13,14)
InChI Key:
CLXPQLMFDNLGKL-UHFFFAOYSA-N
SMILES:
C=CCNc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.2g/mol
Monoisotopic Mass:
222.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| 3-Nitro-4-amino benzoic acids and 6-amino nicotinic acids are highly selective agonists of GPR109b. | Bioorganic & medicinal chemistry letters 20071201 |
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