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Home > Nitro Compounds > 83651-55-2
83651-55-2 | 2-Butynoic acid, 4-(4-oxo-2-azetidinyl)-, (4-nitrophenyl)methyl ester
CAS No: 83651-55-2 Catalog No: AG0056VE MDL No:
Product Description
Catalog Number:
AG0056VE
Chemical Name:
2-Butynoic acid, 4-(4-oxo-2-azetidinyl)-, (4-nitrophenyl)methyl ester
CAS Number:
83651-55-2
Molecular Formula:
C14H12N2O5
Molecular Weight:
288.2555
IUPAC Name:
(4-nitrophenyl)methyl 4-(4-oxoazetidin-2-yl)but-2-ynoate
InChI:
InChI=1S/C14H12N2O5/c17-13-8-11(15-13)2-1-3-14(18)21-9-10-4-6-12(7-5-10)16(19)20/h4-7,11H,2,8-9H2,(H,15,17)
InChI Key:
PPOXUIUSJDQQIU-UHFFFAOYSA-N
SMILES:
O=C1CC(N1)CC#CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.075g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
288.259g/mol
Monoisotopic Mass:
288.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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