2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide

C22H16N6O6 — CID 6870006

IUPAC2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N6O6/c29-21(17-5-1-3-7-19(17)27(31)32)25-23-13-15-9-11-16(12-10-15)14-24-26-22(30)18-6-2-4-8-20(18)28(33)34/h1-14H,(H,25,29)(H,26,30)/b23-13+,24-14+
InChIKeyHURLKLLCJIAKBB-RNIAWFEPSA-N
MW460.41 g/mol
LogP3.03
Rot. Bonds8

About 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide

2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide (PubChem CID 6870006) has the molecular formula C22H16N6O6 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
PubChem CID6870006
Molecular FormulaC22H16N6O6
Molecular Weight460.41 g/mol
Exact Mass460.11
IUPAC Name2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N6O6/c29-21(17-5-1-3-7-19(17)27(31)32)25-23-13-15-9-11-16(12-10-15)14-24-26-22(30)18-6-2-4-8-20(18)28(33)34/h1-14H,(H,25,29)(H,26,30)/b23-13+,24-14+
InChIKeyHURLKLLCJIAKBB-RNIAWFEPSA-N
XLogP3.03
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 137021200
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
[4-[[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233462
2-nitro-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4263662
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
2-amino-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5407743
2-chloro-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135696942
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
CID 1367855
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-iodobenzamide
CID 1123704
N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide (CID 6870006) is 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
The InChIKey is HURLKLLCJIAKBB-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H16N6O6/c29-21(17-5-1-3-7-19(17)27(31)32)25-23-13-15-9-11-16(12-10-15)14-24-26-22(30)18-6-2-4-8-20(18)28(33)34/h1-14H,(H,25,29)(H,26,30)/b23-13+,24-14+.
What are the key properties of 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide has a molecular weight of 460.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6870006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).