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Also known as: 22871-56-3, 3-(2-hydroxyethylcarbamoyl)-5-nitrobenzoic acid, 3-[[(2-hydroxyethyl)amino]carbonyl]-5-nitrobenzoic acid, 3-(((2-hydroxyethyl)amino)carbonyl)-5-nitrobenzoic acid, 8kn7288aq4, Einecs 245-274-4
Molecular Formula
C10H10N2O6
Molecular Weight
254.20  g/mol
InChI Key
CPXQPGXUDGWVSK-UHFFFAOYSA-N
FDA UNII
8KN7288AQ4

CAS 22871-56-3
1 2D Structure

CAS 22871-56-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(2-hydroxyethylcarbamoyl)-5-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C10H10N2O6/c13-2-1-11-9(14)6-3-7(10(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,11,14)(H,15,16)
2.1.3 InChI Key
CPXQPGXUDGWVSK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)NCCO
2.2 Other Identifiers
2.2.1 UNII
8KN7288AQ4
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 22871-56-3

2. 3-(2-hydroxyethylcarbamoyl)-5-nitrobenzoic Acid

3. 3-[[(2-hydroxyethyl)amino]carbonyl]-5-nitrobenzoic Acid

4. 3-(((2-hydroxyethyl)amino)carbonyl)-5-nitrobenzoic Acid

5. 8kn7288aq4

6. Einecs 245-274-4

7. 3-((2-hydroxyethyl)carbamoyl)-5-nitrobenzoicacid

8. Unii-8kn7288aq4

9. Dtxsid70177410

10. Cpxqpgxudgwvsk-uhfffaoysa-n

11. Benzoic Acid, 3-(((2-hydroxyethyl)amino)carbonyl)-5-nitro-

12. Akos015999499

13. Ns00021879

14. A878409

15. W-110552

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 254.20 g/mol
Molecular Formula C10H10N2O6
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area132
Heavy Atom Count18
Formal Charge0
Complexity340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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