16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione

C21H14N4O6 — CID 132850693

IUPAC16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)N1CCNC1=C([N+](=O)[O-])C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O6/c26-19-13-3-1-2-4-14(13)20(27)17-16(19)15(11-5-7-12(8-6-11)24(28)29)18(25(30)31)21-22-9-10-23(17)21/h1-8,15,22H,9-10H2
InChIKeyPAGJJCOGLCJMMQ-UHFFFAOYSA-N
MW418.37 g/mol
LogP2.38
Rot. Bonds3

About 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione

16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione (PubChem CID 132850693) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione.

Molecular Properties

Compound Name16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
PubChem CID132850693
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC Name16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)N1CCNC1=C([N+](=O)[O-])C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O6/c26-19-13-3-1-2-4-14(13)20(27)17-16(19)15(11-5-7-12(8-6-11)24(28)29)18(25(30)31)21-22-9-10-23(17)21/h1-8,15,22H,9-10H2
InChIKeyPAGJJCOGLCJMMQ-UHFFFAOYSA-N
XLogP2.38
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione with MolForge

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Related Compounds

16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544658
7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile
CID 71733255
7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
CID 67037139
(2R)-3-cyclopropyl-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012085
2-(4-nitrophenyl)-3-piperidin-2-yliminoinden-1-one
CID 4102106
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 135832485
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione
CID 102122615
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
CID 14592583
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555

Frequently Asked Questions

What is the IUPAC name of 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The IUPAC name of 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione (CID 132850693) is 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione.
What is the SMILES notation for 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The canonical SMILES for 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione is O=C1C2=C(C(=O)c3ccccc31)N1CCNC1=C([N+](=O)[O-])C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
The InChIKey is PAGJJCOGLCJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6/c26-19-13-3-1-2-4-14(13)20(27)17-16(19)15(11-5-7-12(8-6-11)24(28)29)18(25(30)31)21-22-9-10-23(17)21/h1-8,15,22H,9-10H2.
What are the key properties of 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione?
16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione has a molecular weight of 418.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione is sourced from PubChem (CID 132850693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).