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30742-59-7 | Benzaldehyde, 5-nitro-2-(1-pyrrolidinyl)-
CAS No: 30742-59-7 Catalog No: AG00314I MDL No:MFCD00455053
Product Description
Catalog Number:
AG00314I
Chemical Name:
Benzaldehyde, 5-nitro-2-(1-pyrrolidinyl)-
CAS Number:
30742-59-7
Molecular Formula:
C11H12N2O3
Molecular Weight:
220.2246
MDL Number:
MFCD00455053
IUPAC Name:
5-nitro-2-pyrrolidin-1-ylbenzaldehyde
InChI:
InChI=1S/C11H12N2O3/c14-8-9-7-10(13(15)16)3-4-11(9)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
InChI Key:
FSYPVHLPBAAKIU-UHFFFAOYSA-N
SMILES:
O=Cc1cc(ccc1N1CCCC1)[N+](=O)[O-]
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.228g/mol
Monoisotopic Mass:
220.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| (E)-Ethyl 2-cyano-3-[5-nitro-2-(pyrrolidin-1-yl)phen-yl]acrylate. | Acta crystallographica. Section E, Structure reports online 20101001 |
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