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89250-93-1 | 1,3,7-Triazabicyclo[3.3.1]nonane-3-carboxaldehyde, 7-acetyl-5-nitro-
CAS No: 89250-93-1 Catalog No: AG004256 MDL No:
Product Description
Catalog Number:
AG004256
Chemical Name:
1,3,7-Triazabicyclo[3.3.1]nonane-3-carboxaldehyde, 7-acetyl-5-nitro-
CAS Number:
89250-93-1
Molecular Formula:
C9H14N4O4
Molecular Weight:
242.2319
IUPAC Name:
7-acetyl-5-nitro-1,3,7-triazabicyclo[3.3.1]nonane-3-carbaldehyde
InChI:
InChI=1S/C9H14N4O4/c1-8(15)12-4-9(13(16)17)2-10(6-12)5-11(3-9)7-14/h7H,2-6H2,1H3
InChI Key:
NHCYZQKLUSWIOO-UHFFFAOYSA-N
SMILES:
O=CN1CN2CN(CC(C1)(C2)[N+](=O)[O-])C(=O)C
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.102g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.235g/mol
Monoisotopic Mass:
242.102g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
89.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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