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Home > Nitro Compounds > 1240573-39-0
1240573-39-0 | 1-(3,5-dinitrobenzoyl)-1,4-diazepane
CAS No: 1240573-39-0 Catalog No: AG00JVFB MDL No:MFCD16811403
Product Description
Catalog Number:
AG00JVFB
Chemical Name:
1-(3,5-dinitrobenzoyl)-1,4-diazepane
CAS Number:
1240573-39-0
Molecular Formula:
C12H14N4O5
Molecular Weight:
294.2634
MDL Number:
MFCD16811403
IUPAC Name:
1,4-diazepan-1-yl-(3,5-dinitrophenyl)methanone
InChI:
InChI=1S/C12H14N4O5/c17-12(14-4-1-2-13-3-5-14)9-6-10(15(18)19)8-11(7-9)16(20)21/h6-8,13H,1-5H2
InChI Key:
XNMXSIVSKRHCHE-UHFFFAOYSA-N
SMILES:
O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])N1CCNCCC1
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.096g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.267g/mol
Monoisotopic Mass:
294.096g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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