N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline

C17H16N6O7 — CID 126011066

IUPACN-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O7/c24-21(25)13-2-3-14(16(10-13)22(26)27)19-18-11-12-1-4-15(17(9-12)23(28)29)20-5-7-30-8-6-20/h1-4,9-11,19H,5-8H2/b18-11+
InChIKeyADMQBJLEJMWIIB-WOJGMQOQSA-N
MW416.35 g/mol
LogP2.69
Rot. Bonds7

About N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 126011066) has the molecular formula C17H16N6O7 and a molecular weight of 416.35 g/mol. Its IUPAC name is N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID126011066
Molecular FormulaC17H16N6O7
Molecular Weight416.35 g/mol
Exact Mass416.11
IUPAC NameN-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O7/c24-21(25)13-2-3-14(16(10-13)22(26)27)19-18-11-12-1-4-15(17(9-12)23(28)29)20-5-7-30-8-6-20/h1-4,9-11,19H,5-8H2/b18-11+
InChIKeyADMQBJLEJMWIIB-WOJGMQOQSA-N
XLogP2.69
TPSA166.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.69
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

4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
2-hydroxy-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 126027173
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
CID 91744356
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 50854384

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline (CID 126011066) is N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is ADMQBJLEJMWIIB-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N6O7/c24-21(25)13-2-3-14(16(10-13)22(26)27)19-18-11-12-1-4-15(17(9-12)23(28)29)20-5-7-30-8-6-20/h1-4,9-11,19H,5-8H2/b18-11+.
What are the key properties of N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline?
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 416.35 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126011066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).