4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine

C22H16N8O4 — CID 92534203

IUPAC4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
SMILESO=[N+]([O-])c1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H16N8O4/c31-29(32)19-11-5-1-7-15(19)13-23-25-21-17-9-3-4-10-18(17)22(28-27-21)26-24-14-16-8-2-6-12-20(16)30(33)34/h1-14H,(H,25,27)(H,26,28)/b23-13-,24-14+
InChIKeyUAKRYNFGEAHMRE-NQGGHMMCSA-N
MW456.42 g/mol
LogP4.34
Rot. Bonds8

About 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine

4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine (PubChem CID 92534203) has the molecular formula C22H16N8O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine.

Molecular Properties

Compound Name4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
PubChem CID92534203
Molecular FormulaC22H16N8O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
SMILESO=[N+]([O-])c1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H16N8O4/c31-29(32)19-11-5-1-7-15(19)13-23-25-21-17-9-3-4-10-18(17)22(28-27-21)26-24-14-16-8-2-6-12-20(16)30(33)34/h1-14H,(H,25,27)(H,26,28)/b23-13-,24-14+
InChIKeyUAKRYNFGEAHMRE-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

4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]aniline
CID 9014623
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]quinolin-4-amine
CID 45480921
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
6-methyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135949852
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The IUPAC name of 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine (CID 92534203) is 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine.
What is the SMILES notation for 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The canonical SMILES for 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is O=[N+]([O-])c1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The InChIKey is UAKRYNFGEAHMRE-NQGGHMMCSA-N. The full InChI is InChI=1S/C22H16N8O4/c31-29(32)19-11-5-1-7-15(19)13-23-25-21-17-9-3-4-10-18(17)22(28-27-21)26-24-14-16-8-2-6-12-20(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)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-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)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is sourced from PubChem (CID 92534203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).