1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-methoxy-3-nitrophenyl)benzoic acid

2.1.2 InChI

InChI=1S/C14H11NO5/c1-20-13-11(6-3-7-12(13)15(18)19)9-4-2-5-10(8-9)14(16)17/h2-8H,1H3,(H,16,17)

2.1.3 InChI Key

AAPGMCIBKOSNAL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC=C1[N+](=O)[O-])C2=CC(=CC=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 376591-94-5

2. 3-(2-methoxy-3-nitrophenyl)benzoic Acid

3. 2'-methoxy-3'-nitro-biphenyl-3-carboxylic Acid

4. 2'-methoxy-3'-nitro-[1,1'-biphenyl]-3-carboxylic Acid

5. 2'-methoxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic Acid

6. Schembl1705873

7. Dtxsid50431885

8. Aapgmcibkosnal-uhfffaoysa-n

9. Bs-49716

10. Ft-0689795

11. F71561

12. A1-13036

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁NO₅
Molecular Weight	273.24 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	92.4
Heavy Atom Count	20
Formal Charge	0
Complexity	367
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

2'-methoxy-3'-nitro-biphenyl-3-carboxylic Acid