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Home > Nitro Compounds > 499996-93-9
499996-93-9 | N-(3-Nitro-phenyl)-2-{4-[(3-nitro-phenylcarbamoyl)-methyl]-piperazin-1-yl}-acetamide
CAS No: 499996-93-9 Catalog No: AG01F3JL MDL No:
Product Description
Catalog Number:
AG01F3JL
Chemical Name:
N-(3-Nitro-phenyl)-2-{4-[(3-nitro-phenylcarbamoyl)-methyl]-piperazin-1-yl}-acetamide
CAS Number:
499996-93-9
Molecular Formula:
C20H22N6O6
Molecular Weight:
442.4253
IUPAC Name:
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide
InChI:
InChI=1S/C20H22N6O6/c27-19(21-15-3-1-5-17(11-15)25(29)30)13-23-7-9-24(10-8-23)14-20(28)22-16-4-2-6-18(12-16)26(31)32/h1-6,11-12H,7-10,13-14H2,(H,21,27)(H,22,28)
InChI Key:
UCDKZVCQHBFHSN-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)[N+](=O)[O-])CN1CCN(CC1)CC(=O)Nc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.16g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
442.432g/mol
Monoisotopic Mass:
442.16g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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