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Also known as: 138229-59-1, 3-formyl-2-nitrobenzoic acid methyl ester, Benzoic acid, 3-formyl-2-nitro-, methyl ester, Methyl3-formyl-2-nitrobenzoate, Ak-59657, Schembl358711
Molecular Formula
C9H7NO5
Molecular Weight
209.16  g/mol
InChI Key
NSLOBVGASZUPDO-UHFFFAOYSA-N

138229-59-1
1 2D Structure

138229-59-1

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 Weight 209.16 g/mol
Molecular Formula C9H7NO5
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass209.03242232 g/mol
Monoisotopic Mass209.03242232 g/mol
Topological Polar Surface Area89.2 Ų
Heavy Atom Count15
Formal Charge0
Complexity272
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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