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

C22H16N8O4 — CID 171376475

IUPAC1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
SMILESNc1nnc(N(/N=C/c2ccccc2[N+](=O)[O-])/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H16N8O4/c23-21-17-9-3-4-10-18(17)22(27-26-21)28(24-13-15-7-1-5-11-19(15)29(31)32)25-14-16-8-2-6-12-20(16)30(33)34/h1-14H,(H2,23,26)/b24-13+,25-14+
InChIKeyZLSKIAGBIOELHX-GUJRAXHGSA-N
MW456.42 g/mol
LogP3.90
Rot. Bonds7

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

1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine (PubChem CID 171376475) has the molecular formula C22H16N8O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
PubChem CID171376475
Molecular FormulaC22H16N8O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
SMILESNc1nnc(N(/N=C/c2ccccc2[N+](=O)[O-])/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H16N8O4/c23-21-17-9-3-4-10-18(17)22(27-26-21)28(24-13-15-7-1-5-11-19(15)29(31)32)25-14-16-8-2-6-12-20(16)30(33)34/h1-14H,(H2,23,26)/b24-13+,25-14+
InChIKeyZLSKIAGBIOELHX-GUJRAXHGSA-N
XLogP3.90
TPSA166.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 92534203
5-[(E)-(2-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
2-[(2-nitrophenyl)methylideneamino]benzamide
CID 794642
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
1-nitro-2-(2-nitroethenyl)benzene
CID 59408863

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The IUPAC name of 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine (CID 171376475) is 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine.
What is the SMILES notation for 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The canonical SMILES for 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is Nc1nnc(N(/N=C/c2ccccc2[N+](=O)[O-])/N=C/c2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
The InChIKey is ZLSKIAGBIOELHX-GUJRAXHGSA-N. The full InChI is InChI=1S/C22H16N8O4/c23-21-17-9-3-4-10-18(17)22(27-26-21)28(24-13-15-7-1-5-11-19(15)29(31)32)25-14-16-8-2-6-12-20(16)30(33)34/h1-14H,(H2,23,26)/b24-13+,25-14+.
What are the key properties of 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine?
1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine has a molecular weight of 456.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-bis[(E)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine is sourced from PubChem (CID 171376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).