1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 2-(4-methoxycarbonyl-2-nitrophenyl)propanedioate

2.1.2 InChI

InChI=1S/C13H13NO8/c1-20-11(15)7-4-5-8(9(6-7)14(18)19)10(12(16)21-2)13(17)22-3/h4-6,10H,1-3H3

2.1.3 InChI Key

PMCBNFSIKVRNNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1160293-27-5

2. Dimethyl 2-(4-methoxycarbonyl-2-nitrophenyl)propanedioate

3. Propanedioic Acid, 2-[4-(methoxycarbonyl)-2-nitrophenyl]-, 1,3-dimethyl Ester

4. Methyl 4-(di(methoxycarbonyl)methyl)-3-nitrobenzoate

5. Schembl12138038

6. Dtxsid60729200

7. Mfcd22375002

8. Zinc85471816

9. As-20149

10. Da-32554

11. Ft-0769135

12. A927616

13. Dimethyl [4-(methoxycarbonyl)-2-nitrophenyl]propanedioate

14. [4-(methoxycarbonyl)-2-nitrophenyl]malonic Acid Dimethyl Ester

15. 1,3-dimethyl2-[4-(methoxycarbonyl)-2-nitrophenyl]propanedioate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO₈
Molecular Weight	311.24 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	311.06411637 g/mol
Monoisotopic Mass	311.06411637 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	441
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

CAS 1160293-27-5