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CAS 22871-56-3

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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 Formula	C₁₀H₁₀N₂O₆
Molecular Weight	254.20 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	132
Heavy Atom Count	18
Formal Charge	0
Complexity	340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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