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Home > Nitro Compounds > 298217-74-0
298217-74-0 | 2-{[2-(cyclohexylsulfanyl)-5-nitrophenyl]methylidene}propanedinitrile
CAS No: 298217-74-0 Catalog No: AG00IWTJ MDL No:MFCD00834834
Product Description
Catalog Number:
AG00IWTJ
Chemical Name:
2-{[2-(cyclohexylsulfanyl)-5-nitrophenyl]methylidene}propanedinitrile
CAS Number:
298217-74-0
Molecular Formula:
C16H15N3O2S
Molecular Weight:
313.3742
MDL Number:
MFCD00834834
IUPAC Name:
2-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]propanedinitrile
InChI:
InChI=1S/C16H15N3O2S/c17-10-12(11-18)8-13-9-14(19(20)21)6-7-16(13)22-15-4-2-1-3-5-15/h6-9,15H,1-5H2
InChI Key:
OKGKWLQNLVWVQG-UHFFFAOYSA-N
SMILES:
N#CC(=Cc1cc(ccc1SC1CCCCC1)[N+](=O)[O-])C#N
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.088g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.375g/mol
Monoisotopic Mass:
313.088g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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