N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline

C38H28N8O8 — CID 139085698

IUPACN-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/2C19H14N4O4/c2*24-22(25)18-12-11-15(19(13-18)23(26)27)14-20-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h2*1-14H/b2*20-14+
InChIKeyHSABISRYTPRQOW-NYTNQUJYSA-N
MW724.69 g/mol
LogP9.35
Rot. Bonds12

About N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline

N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline (PubChem CID 139085698) has the molecular formula C38H28N8O8 and a molecular weight of 724.69 g/mol. Its IUPAC name is N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline.

Molecular Properties

Compound NameN-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
PubChem CID139085698
Molecular FormulaC38H28N8O8
Molecular Weight724.69 g/mol
Exact Mass724.20
IUPAC NameN-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/2C19H14N4O4/c2*24-22(25)18-12-11-15(19(13-18)23(26)27)14-20-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h2*1-14H/b2*20-14+
InChIKeyHSABISRYTPRQOW-NYTNQUJYSA-N
XLogP9.35
TPSA203.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.69
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[(3-nitrophenyl)methylideneamino]-N-phenylaniline
CID 2850900
2-[(2,4-dinitrophenyl)methylideneamino]phenol
CID 102417808
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
1-(2,4-dinitrophenyl)-N-[(Z)-3,3,4,4,4-pentafluoro-1-phenylbut-1-en-2-yl]methanimine
CID 11154230
2-[2-[(2,4-dinitrophenyl)methylidene]hydrazinyl]propanoate
CID 57371508
2-[(E)-[(2,4-dinitrophenyl)-ethylhydrazinylidene]methyl]phenol
CID 135717215
N-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
1,1-diphenyl-2,2-bis(2,4,6-trinitrophenyl)hydrazine
CID 172790717
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
CID 3980654
2-chloro-N-(methylideneamino)-4-nitro-N-phenylaniline
CID 68571220
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline?
The IUPAC name of N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline (CID 139085698) is N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline.
What is the SMILES notation for N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline?
The canonical SMILES for N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline is O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline?
The InChIKey is HSABISRYTPRQOW-NYTNQUJYSA-N. The full InChI is InChI=1S/2C19H14N4O4/c2*24-22(25)18-12-11-15(19(13-18)23(26)27)14-20-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h2*1-14H/b2*20-14+.
What are the key properties of N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline?
N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline has a molecular weight of 724.69 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dinitrophenyl)methylideneamino]-N-phenylaniline is sourced from PubChem (CID 139085698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).