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38473-78-8 | 1,3-Propanediol, 2-iodo-2-nitro-
CAS No: 38473-78-8 Catalog No: AG0079PO MDL No:
Product Description
Catalog Number:
AG0079PO
Chemical Name:
1,3-Propanediol, 2-iodo-2-nitro-
CAS Number:
38473-78-8
Molecular Formula:
C3H6INO4
Molecular Weight:
246.9885
IUPAC Name:
2-iodo-2-nitropropane-1,3-diol
InChI:
InChI=1S/C3H6INO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChI Key:
BDQWAOANLHVNEX-UHFFFAOYSA-N
SMILES:
OCC([N+](=O)[O-])(CO)I
Properties
Complexity:
107
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.934g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
246.988g/mol
Monoisotopic Mass:
246.934g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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