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CAS 1160293-27-5
Also known as: 1160293-27-5, Dimethyl 2-(4-methoxycarbonyl-2-nitrophenyl)propanedioate, Propanedioic acid, 2-[4-(methoxycarbonyl)-2-nitrophenyl]-, 1,3-dimethyl ester, Methyl 4-(di(methoxycarbonyl)methyl)-3-nitrobenzoate, Schembl12138038, Dtxsid60729200
Molecular Formula
C13H13NO8
Molecular Weight
311.24  g/mol
InChI Key
PMCBNFSIKVRNNK-UHFFFAOYSA-N

1 2D Structure

CAS 1160293-27-5

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 Weight 311.24 g/mol
Molecular Formula C13H13NO8
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass311.06411637 g/mol
Monoisotopic Mass311.06411637 g/mol
Topological Polar Surface Area125 Ų
Heavy Atom Count22
Formal Charge0
Complexity441
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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