4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine

C22H16N8O4 — CID 98511539

IUPAC4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
SMILESO=[N+]([O-])c1ccc(/C=N\Nc2nnc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1
InChIInChI=1S/C22H16N8O4/c31-29(32)17-9-5-15(6-10-17)13-23-25-21-19-3-1-2-4-20(19)22(28-27-21)26-24-14-16-7-11-18(12-8-16)30(33)34/h1-14H,(H,25,27)(H,26,28)/b23-13-,24-14+
InChIKeyUEFMURWQWOUWFY-NQGGHMMCSA-N
MW456.42 g/mol
LogP4.34
Rot. Bonds8

About 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine

4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine (PubChem CID 98511539) has the molecular formula C22H16N8O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine.

Molecular Properties

Compound Name4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
PubChem CID98511539
Molecular FormulaC22H16N8O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
SMILESO=[N+]([O-])c1ccc(/C=N\Nc2nnc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1
InChIInChI=1S/C22H16N8O4/c31-29(32)17-9-5-15(6-10-17)13-23-25-21-19-3-1-2-4-20(19)22(28-27-21)26-24-14-16-7-11-18(12-8-16)30(33)34/h1-14H,(H,25,27)(H,26,28)/b23-13-,24-14+
InChIKeyUEFMURWQWOUWFY-NQGGHMMCSA-N
XLogP4.34
TPSA160.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
CID 4081353
1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
CID 71482556
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 92534203
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
CID 3774421
N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
CID 25107655
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The IUPAC name of 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine (CID 98511539) is 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine.
What is the SMILES notation for 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The canonical SMILES for 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is O=[N+]([O-])c1ccc(/C=N\Nc2nnc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1.
What is the InChIKey of 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The InChIKey is UEFMURWQWOUWFY-NQGGHMMCSA-N. The full InChI is InChI=1S/C22H16N8O4/c31-29(32)17-9-5-15(6-10-17)13-23-25-21-19-3-1-2-4-20(19)22(28-27-21)26-24-14-16-7-11-18(12-8-16)30(33)34/h1-14H,(H,25,27)(H,26,28)/b23-13-,24-14+.
What are the key properties of 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine has a molecular weight of 456.42 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is sourced from PubChem (CID 98511539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).