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Home > Nitro Compounds > 687614-64-8
687614-64-8 | (3-nitrophenyl)(pyrrolidin-1-yl)acetonitrile
CAS No: 687614-64-8 Catalog No: AG00J7D9 MDL No:MFCD12026897
Product Description
Catalog Number:
AG00J7D9
Chemical Name:
(3-nitrophenyl)(pyrrolidin-1-yl)acetonitrile
CAS Number:
687614-64-8
Molecular Formula:
C12H13N3O2
Molecular Weight:
231.2505
MDL Number:
MFCD12026897
IUPAC Name:
2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetonitrile
InChI:
InChI=1S/C12H13N3O2/c13-9-12(14-6-1-2-7-14)10-4-3-5-11(8-10)15(16)17/h3-5,8,12H,1-2,6-7H2
InChI Key:
CTMPSAKTWCHPSJ-UHFFFAOYSA-N
SMILES:
N#CC(c1cccc(c1)[N+](=O)[O-])N1CCCC1
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.255g/mol
Monoisotopic Mass:
231.101g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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