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Home > Nitro Compounds > 118158-53-5
118158-53-5 | 1-[(4-nitrophenyl)methyl]-1,4-diazepane
CAS No: 118158-53-5 Catalog No: AG00JVDS MDL No:
Product Description
Catalog Number:
AG00JVDS
Chemical Name:
1-[(4-nitrophenyl)methyl]-1,4-diazepane
CAS Number:
118158-53-5
Molecular Formula:
C12H17N3O2
Molecular Weight:
235.2823
IUPAC Name:
1-[(4-nitrophenyl)methyl]-1,4-diazepane
InChI:
InChI=1S/C12H17N3O2/c16-15(17)12-4-2-11(3-5-12)10-14-8-1-6-13-7-9-14/h2-5,13H,1,6-10H2
InChI Key:
WRWFPOIMNPZDJJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CN1CCNCCC1
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.132g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.287g/mol
Monoisotopic Mass:
235.132g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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