138229-59-1

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-formyl-2-nitrobenzoate

2.1.2 InChI

InChI=1S/C9H7NO5/c1-15-9(12)7-4-2-3-6(5-11)8(7)10(13)14/h2-5H,1H3

2.1.3 InChI Key

NSLOBVGASZUPDO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 138229-59-1

2. 3-formyl-2-nitrobenzoic Acid Methyl Ester

3. Benzoic Acid, 3-formyl-2-nitro-, Methyl Ester

4. Methyl3-formyl-2-nitrobenzoate

5. Ak-59657

6. Schembl358711

7. Dtxsid10659301

8. Methyl 2-nitro-3-aldehydebenzoate

9. Amy12262

10. Bcp20550

11. Mfcd14706049

12. Zinc72233115

13. Akos015969533

14. Sb40715

15. Methyl 3-formyl-2-nitrobenzoate, 95%

16. Ac-30679

17. Ds-16334

18. Cs-0022127

19. A886268

2.3 Create Date

2010-01-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₇NO₅
Molecular Weight	209.16 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	209.03242232 g/mol
Monoisotopic Mass	209.03242232 g/mol
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	272
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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