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Home > Nitro Compounds > 815650-84-1
815650-84-1 | 1-(3-nitrobenzoyl)-1,4-diazepane
CAS No: 815650-84-1 Catalog No: AG00JVFF MDL No:MFCD05879207
Product Description
Catalog Number:
AG00JVFF
Chemical Name:
1-(3-nitrobenzoyl)-1,4-diazepane
CAS Number:
815650-84-1
Molecular Formula:
C12H15N3O3
Molecular Weight:
249.2658
MDL Number:
MFCD05879207
IUPAC Name:
1,4-diazepan-1-yl-(3-nitrophenyl)methanone
InChI:
InChI=1S/C12H15N3O3/c16-12(14-7-2-5-13-6-8-14)10-3-1-4-11(9-10)15(17)18/h1,3-4,9,13H,2,5-8H2
InChI Key:
IEYKWMKTCHCVEQ-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)[N+](=O)[O-])N1CCNCCC1
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.111g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.27g/mol
Monoisotopic Mass:
249.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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