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179025-88-8 | 1H-Imidazole-4-acetic acid, 1-[(4-nitrophenyl)methyl]-, methyl ester
CAS No: 179025-88-8 Catalog No: AG0026P7 MDL No:
Product Description
Catalog Number:
AG0026P7
Chemical Name:
1H-Imidazole-4-acetic acid, 1-[(4-nitrophenyl)methyl]-, methyl ester
CAS Number:
179025-88-8
Molecular Formula:
C13H13N3O4
Molecular Weight:
275.2600
IUPAC Name:
methyl 2-[1-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate
InChI:
InChI=1S/C13H13N3O4/c1-20-13(17)6-11-8-15(9-14-11)7-10-2-4-12(5-3-10)16(18)19/h2-5,8-9H,6-7H2,1H3
InChI Key:
RLFQWAMLYXPZKK-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1ncn(c1)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.091g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.264g/mol
Monoisotopic Mass:
275.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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