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Home > Nitro Compounds > 1172507-82-2
1172507-82-2 | 1H-1,4-Diazepine, 1-[4-(ethylsulfonyl)-2-nitrophenyl]hexahydro-, hydrochloride (1:1)
CAS No: 1172507-82-2 Catalog No: AG000DZ6 MDL No:MFCD08692387
Product Description
Catalog Number:
AG000DZ6
Chemical Name:
1H-1,4-Diazepine, 1-[4-(ethylsulfonyl)-2-nitrophenyl]hexahydro-, hydrochloride (1:1)
CAS Number:
1172507-82-2
Molecular Formula:
C13H20ClN3O4S
Molecular Weight:
349.8336
MDL Number:
MFCD08692387
IUPAC Name:
1-(4-ethylsulfonyl-2-nitrophenyl)-1,4-diazepane;hydrochloride
InChI:
InChI=1S/C13H19N3O4S.ClH/c1-2-21(19,20)11-4-5-12(13(10-11)16(17)18)15-8-3-6-14-7-9-15;/h4-5,10,14H,2-3,6-9H2,1H3;1H
InChI Key:
MODULXWERBXLDE-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCCC1.Cl
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.086g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
349.83g/mol
Monoisotopic Mass:
349.086g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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