1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid

2.1.2 InChI

InChI=1S/C9H11NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h2,4-5,8H,1,3,6H2,(H,11,12)/b5-4+

2.1.3 InChI Key

PEYXGOWSKLZBEO-SNAWJCMRSA-N

2.1.4 Canonical SMILES

C1CC(CC(=C1)C=CC(=O)O)[N+](=O)[O-]

2.1.5 Isomeric SMILES

C1CC(CC(=C1)/C=C/C(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 899809-64-4

2. (e)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic Acid

3. (e)-3-(5-nitrocyclohex-1-en-1-yl)acrylicacid

4. (2e)-3-(5-nitrocyclohex-1-en-1-yl)prop-2-enoic Acid

5. Schembl2286986

6. Dtxsid10657928

7. Zkb80964

8. Mfcd16877199

9. Akos015918295

10. Ds-5708

11. 3-(5-nitrocyclohex-1-enyl)acrylic Acid

12. Ac-30216

13. Ls-13629

14. Cs-0068804

15. (2e)-3-(5-nitrocyclohex-1-enyl)acrylic Acid

16. F17855

17. A917203

18. A1-03407

19. 2-propenoic Acid, 3-(5-nitro-1-cyclohexen-1-yl)-, (2e)-

2.3 Create Date

2009-10-12

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁NO₄
Molecular Weight	197.19 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	197.06880783 g/mol
Monoisotopic Mass	197.06880783 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	300
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 899809-64-4