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Home > Nitro Compounds > 2060029-29-8
2060029-29-8 | 2-(3-nitrophenyl)-4H,6H,7H,8H,9H-pyrimido[1,2-a]piperazin-4-one
CAS No: 2060029-29-8 Catalog No: AG01BYR5 MDL No:MFCD30487331
Product Description
Catalog Number:
AG01BYR5
Chemical Name:
2-(3-nitrophenyl)-4H,6H,7H,8H,9H-pyrimido[1,2-a]piperazin-4-one
CAS Number:
2060029-29-8
Molecular Formula:
C13H12N4O3
Molecular Weight:
272.2594
MDL Number:
MFCD30487331
IUPAC Name:
2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidin-4-one
InChI:
InChI=1S/C13H12N4O3/c18-13-7-11(15-12-8-14-4-5-16(12)13)9-2-1-3-10(6-9)17(19)20/h1-3,6-7,14H,4-5,8H2
InChI Key:
PJMBREHDCNGHMV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)c1cc(=O)n2c(n1)CNCC2
Properties
Complexity:
494
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.091g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.264g/mol
Monoisotopic Mass:
272.091g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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