CAS 7697-46-3

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Also known as: 7697-46-3, Phenyl(1h-pyrrol-2-yl)methanone, 2-benzoyl-1h-pyrrole, Methanone, phenyl-1h-pyrrol-2-yl-, Methanone,phenyl-1h-pyrrol-2-yl-, Ketone, phenyl pyrrol-2-yl

Molecular Formula

C₁₁H₉NO

Molecular Weight

171.19 g/mol

InChI Key

NFGGQMYSOLVBLF-UHFFFAOYSA-N

1 2D Structure

CAS 7697-46-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

phenyl(1H-pyrrol-2-yl)methanone

2.1.2 InChI

InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H

2.1.3 InChI Key

NFGGQMYSOLVBLF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CN2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7697-46-3

2. Phenyl(1h-pyrrol-2-yl)methanone

3. 2-benzoyl-1h-pyrrole

4. Methanone, Phenyl-1h-pyrrol-2-yl-

5. Methanone,phenyl-1h-pyrrol-2-yl-

6. Ketone, Phenyl Pyrrol-2-yl

7. Mls002693952

8. Pyrrol-2-ylphenyl Ketone

9. Phenyl Pyrrol-2-yl Ketone

10. Phenyl-1h-pyrrol-2-ylmethanone

11. Nsc 75585

12. Brn 0120606

13. Nsc75585

14. Maybridge3_006364

15. Chemdiv2_003108

16. Nciopen2_000432

17. 5-21-08-00461 (beilstein Handbook Reference)

18. Schembl1074961

19. Chembl2136039

20. Dtxsid80227753

21. Hms1377n06

22. Hms1449b06

23. Hms3079p21

24. Zinc110529

25. Phenyl-(1h-pyrrol-2-yl)-methanone

26. Ac-106

27. Ccg-42083

28. Mfcd00094048

29. Nsc-75585

30. Akos013059135

31. Mb00640

32. Idi1_017751

33. As-60987

34. Smr000031378

35. Cs-0156555

36. Ft-0658609

37. Ft-0659240

38. 697b463

39. A838922

40. J-508101

41. Sr-01000632111-1

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉NO
Molecular Weight	171.19 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	171.068413911 g/mol
Monoisotopic Mass	171.068413911 g/mol
Topological Polar Surface Area	32.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	185
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