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Home > Nitro Compounds > 100553-55-7
100553-55-7 | Pyrimidine, hexahydro-2-(nitromethylene)-1-(4-pyridinylmethyl)-
CAS No: 100553-55-7 Catalog No: AG0002AZ MDL No:
Product Description
Catalog Number:
AG0002AZ
Chemical Name:
Pyrimidine, hexahydro-2-(nitromethylene)-1-(4-pyridinylmethyl)-
CAS Number:
100553-55-7
Molecular Formula:
C11H14N4O2
Molecular Weight:
234.2545
IUPAC Name:
2-(nitromethylidene)-1-(pyridin-4-ylmethyl)-1,3-diazinane
InChI:
InChI=1S/C11H14N4O2/c16-15(17)9-11-13-4-1-7-14(11)8-10-2-5-12-6-3-10/h2-3,5-6,9,13H,1,4,7-8H2
InChI Key:
QAFSBQYUUDZRBZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C=C1NCCCN1Cc1ccncc1
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.112g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.259g/mol
Monoisotopic Mass:
234.112g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.2
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