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Home > Nitro Compounds > 849043-40-9
849043-40-9 | 5-nitro-2-(4-pyrimidin-2-ylpiperazin-1-yl)benzonitrile
CAS No: 849043-40-9 Catalog No: AG00J94Q MDL No:MFCD07706927
Product Description
Catalog Number:
AG00J94Q
Chemical Name:
5-nitro-2-(4-pyrimidin-2-ylpiperazin-1-yl)benzonitrile
CAS Number:
849043-40-9
Molecular Formula:
C15H14N6O2
Molecular Weight:
310.3107
MDL Number:
MFCD07706927
IUPAC Name:
5-nitro-2-(4-pyrimidin-2-ylpiperazin-1-yl)benzonitrile
InChI:
InChI=1S/C15H14N6O2/c16-11-12-10-13(21(22)23)2-3-14(12)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9H2
InChI Key:
XGJOHLYEXNKVTD-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1N1CCN(CC1)c1ncccn1)[N+](=O)[O-]
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.118g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.317g/mol
Monoisotopic Mass:
310.118g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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