CAS 51411-81-5

1 2D Structure

CAS 51411-81-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-4-iodobenzoic acid

2.1.2 InChI

InChI=1S/C7H6INO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)

2.1.3 InChI Key

MLHDNXRHJMQUOY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)O)N)I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 51411-81-5

2. 4-iodo-3-aminobenzoic Acid

3. Schembl433377

4. Dtxsid20473232

5. 3-amino-4-iodobenzoicacid

6. Mfcd07644568

7. Zinc19721735

8. Akos012321975

9. As-19203

10. S10893

11. A871290

12. Z1359429571

2.3 Create Date

2006-10-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₆INO₂
Molecular Weight	263.03 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	262.94433 g/mol
Monoisotopic Mass	262.94433 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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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