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125207-39-8 | 1H-Isoindole-1,3(2H)-dione, 2-(4-bromobutyl)-5-nitro-
CAS No: 125207-39-8 Catalog No: AG000ND0 MDL No:
Product Description
Catalog Number:
AG000ND0
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-(4-bromobutyl)-5-nitro-
CAS Number:
125207-39-8
Molecular Formula:
C12H11BrN2O4
Molecular Weight:
327.1307
IUPAC Name:
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
InChI:
InChI=1S/C12H11BrN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h3-4,7H,1-2,5-6H2
InChI Key:
MQBKILMXULFSRI-UHFFFAOYSA-N
SMILES:
BrCCCCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.99g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.134g/mol
Monoisotopic Mass:
325.99g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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