N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline

C20H13I2N5O7 — CID 124587001

IUPACN-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(COc2c(I)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C20H13I2N5O7/c21-16-7-13(10-23-24-18-6-5-15(26(30)31)9-19(18)27(32)33)8-17(22)20(16)34-11-12-1-3-14(4-2-12)25(28)29/h1-10,24H,11H2/b23-10-
InChIKeyXSTQRIOOFVKRGZ-RMORIDSASA-N
MW689.16 g/mol
LogP5.65
Rot. Bonds9

About N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 124587001) has the molecular formula C20H13I2N5O7 and a molecular weight of 689.16 g/mol. Its IUPAC name is N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID124587001
Molecular FormulaC20H13I2N5O7
Molecular Weight689.16 g/mol
Exact Mass688.89
IUPAC NameN-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(COc2c(I)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C20H13I2N5O7/c21-16-7-13(10-23-24-18-6-5-15(26(30)31)9-19(18)27(32)33)8-17(22)20(16)34-11-12-1-3-14(4-2-12)25(28)29/h1-10,24H,11H2/b23-10-
InChIKeyXSTQRIOOFVKRGZ-RMORIDSASA-N
XLogP5.65
TPSA163.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.16
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 21370918
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,4-dinitroaniline
CID 21370915
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126095239
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126049988
N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112950
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099255
2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061266
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245257

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline (CID 124587001) is N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(COc2c(I)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2I)cc1.
What is the InChIKey of N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is XSTQRIOOFVKRGZ-RMORIDSASA-N. The full InChI is InChI=1S/C20H13I2N5O7/c21-16-7-13(10-23-24-18-6-5-15(26(30)31)9-19(18)27(32)33)8-17(22)20(16)34-11-12-1-3-14(4-2-12)25(28)29/h1-10,24H,11H2/b23-10-.
What are the key properties of N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 689.16 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 124587001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).