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72435-94-0 | 2-Pyrrolidinecarboxaldehyde, 1-(2-nitrobenzoyl)-, (S)-
CAS No: 72435-94-0 Catalog No: AG00661D MDL No:
Product Description
Catalog Number:
AG00661D
Chemical Name:
2-Pyrrolidinecarboxaldehyde, 1-(2-nitrobenzoyl)-, (S)-
CAS Number:
72435-94-0
Molecular Formula:
C12H12N2O4
Molecular Weight:
248.2347
IUPAC Name:
(2S)-1-(2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
InChI:
InChI=1S/C12H12N2O4/c15-8-9-4-3-7-13(9)12(16)10-5-1-2-6-11(10)14(17)18/h1-2,5-6,8-9H,3-4,7H2/t9-/m0/s1
InChI Key:
HQURTRIABLWHMZ-VIFPVBQESA-N
SMILES:
O=C[C@@H]1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
248.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.238g/mol
Monoisotopic Mass:
248.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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