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Home > Nitro Compounds > 833452-30-5
833452-30-5 | 2-Propynoic acid, 3-phenyl-, 1-(3-nitro-2-pyridinyl)-3-pyrrolidinyl ester
CAS No: 833452-30-5 Catalog No: AG0055SO MDL No:
Product Description
Catalog Number:
AG0055SO
Chemical Name:
2-Propynoic acid, 3-phenyl-, 1-(3-nitro-2-pyridinyl)-3-pyrrolidinyl ester
CAS Number:
833452-30-5
Molecular Formula:
C18H15N3O4
Molecular Weight:
337.3294
IUPAC Name:
[1-(3-nitropyridin-2-yl)pyrrolidin-3-yl] 3-phenylprop-2-ynoate
InChI:
InChI=1S/C18H15N3O4/c22-17(9-8-14-5-2-1-3-6-14)25-15-10-12-20(13-15)18-16(21(23)24)7-4-11-19-18/h1-7,11,15H,10,12-13H2
InChI Key:
KJNKGRZAPUASFE-UHFFFAOYSA-N
SMILES:
O=C(OC1CCN(C1)c1ncccc1[N+](=O)[O-])C#Cc1ccccc1
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.106g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.335g/mol
Monoisotopic Mass:
337.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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