4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide

C25H20N6O6 — CID 71945057

IUPAC4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide
SMILESO=C(NN=C1C=CC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)C2C3C=CC(C3)C12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H20N6O6/c32-24(14-3-7-18(8-4-14)30(34)35)28-26-20-11-12-21(23-17-2-1-16(13-17)22(20)23)27-29-25(33)15-5-9-19(10-6-15)31(36)37/h1-12,16-17,22-23H,13H2,(H,28,32)(H,29,33)
InChIKeyWWCCEFCAVJYMGZ-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.38
Rot. Bonds6

About 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide

4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide (PubChem CID 71945057) has the molecular formula C25H20N6O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide
PubChem CID71945057
Molecular FormulaC25H20N6O6
Molecular Weight500.47 g/mol
Exact Mass500.14
IUPAC Name4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide
SMILESO=C(NN=C1C=CC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)C2C3C=CC(C3)C12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H20N6O6/c32-24(14-3-7-18(8-4-14)30(34)35)28-26-20-11-12-21(23-17-2-1-16(13-17)22(20)23)27-29-25(33)15-5-9-19(10-6-15)31(36)37/h1-12,16-17,22-23H,13H2,(H,28,32)(H,29,33)
InChIKeyWWCCEFCAVJYMGZ-UHFFFAOYSA-N
XLogP3.38
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-nitrobenzamide
CID 9014969
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
N-diazenyl-4-nitrobenzamide
CID 141438284
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
N-(cyclohexylmethylideneamino)-4-nitrobenzamide
CID 4625468
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-4-nitrobenzamide
CID 6544583
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
CID 74219905
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate
CID 23306583
N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9390561
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045
N-cyclopent-2-en-1-yl-4-nitrobenzamide
CID 14688662

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide?
The IUPAC name of 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide (CID 71945057) is 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide.
What is the SMILES notation for 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide?
The canonical SMILES for 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide is O=C(NN=C1C=CC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)C2C3C=CC(C3)C12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide?
The InChIKey is WWCCEFCAVJYMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O6/c32-24(14-3-7-18(8-4-14)30(34)35)28-26-20-11-12-21(23-17-2-1-16(13-17)22(20)23)27-29-25(33)15-5-9-19(10-6-15)31(36)37/h1-12,16-17,22-23H,13H2,(H,28,32)(H,29,33).
What are the key properties of 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide?
4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide has a molecular weight of 500.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[6-[(4-nitrobenzoyl)hydrazinylidene]-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene]amino]benzamide is sourced from PubChem (CID 71945057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).