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Home > Nitro Compounds > 87373-64-6
87373-64-6 | 3-Pyridinecarbonitrile, 5-(dimethoxymethyl)-2-[(4-nitrophenyl)thio]-
CAS No: 87373-64-6 Catalog No: AG004KOB MDL No:
Product Description
Catalog Number:
AG004KOB
Chemical Name:
3-Pyridinecarbonitrile, 5-(dimethoxymethyl)-2-[(4-nitrophenyl)thio]-
CAS Number:
87373-64-6
Molecular Formula:
C15H13N3O4S
Molecular Weight:
331.3464
IUPAC Name:
5-(dimethoxymethyl)-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
InChI:
InChI=1S/C15H13N3O4S/c1-21-15(22-2)11-7-10(8-16)14(17-9-11)23-13-5-3-12(4-6-13)18(19)20/h3-7,9,15H,1-2H3
InChI Key:
GECGCAGAPGBBBQ-UHFFFAOYSA-N
SMILES:
COC(c1cnc(c(c1)C#N)Sc1ccc(cc1)[N+](=O)[O-])OC
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.063g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.346g/mol
Monoisotopic Mass:
331.063g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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