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Home > Nitro Compounds > 1027882-45-6
1027882-45-6 | 1-[(2-Methoxy-4-nitro-phenylcarbamoyl)-methyl]-3-methyl-pyridinium
CAS No: 1027882-45-6 Catalog No: AG01EQMA MDL No:
Product Description
Catalog Number:
AG01EQMA
Chemical Name:
1-[(2-Methoxy-4-nitro-phenylcarbamoyl)-methyl]-3-methyl-pyridinium
CAS Number:
1027882-45-6
Molecular Formula:
C15H16N3O4+
Molecular Weight:
302.3052
IUPAC Name:
N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide
InChI:
InChI=1S/C15H15N3O4/c1-11-4-3-7-17(9-11)10-15(19)16-13-6-5-12(18(20)21)8-14(13)22-2/h3-9H,10H2,1-2H3/p+1
InChI Key:
DBOXAOCFSWUQRC-UHFFFAOYSA-O
SMILES:
COc1cc(ccc1NC(=O)C[n+]1cccc(c1)C)[N+](=O)[O-]
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.114g/mol
Formal Charge:
1
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.31g/mol
Monoisotopic Mass:
302.114g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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