N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline

C12H16N5O5+ — CID 7451862

IUPACN-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline
SMILESO=[N+]([O-])/C(C[NH+]1CCOCC1)=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N5O5/c18-16(19)11-3-1-10(2-4-11)13-14-12(17(20)21)9-15-5-7-22-8-6-15/h1-4,13H,5-9H2/p+1/b14-12+
InChIKeyBBXFTFONRXKBTO-WYMLVPIESA-O
MW310.29 g/mol
LogP-0.49
Rot. Bonds5

About N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline

N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline (PubChem CID 7451862) has the molecular formula C12H16N5O5+ and a molecular weight of 310.29 g/mol. Its IUPAC name is N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline
PubChem CID7451862
Molecular FormulaC12H16N5O5+
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC NameN-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline
SMILESO=[N+]([O-])/C(C[NH+]1CCOCC1)=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N5O5/c18-16(19)11-3-1-10(2-4-11)13-14-12(17(20)21)9-15-5-7-22-8-6-15/h1-4,13H,5-9H2/p+1/b14-12+
InChIKeyBBXFTFONRXKBTO-WYMLVPIESA-O
XLogP-0.49
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-morpholin-4-ium-4-yl-N-[3-(4-nitroanilino)propyl]acetamide
CID 7371288
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
ethyl (2E)-2-morpholin-4-yl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 11141807
2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)acetamide
CID 3575843
N-(2-chloro-5-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2082920
2-morpholin-4-ium-4-yl-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide
CID 4069374
(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)propanamide
CID 7443030
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4744532
4-nitro-N-[(Z)-[nitro(phenyl)methylidene]amino]aniline
CID 12706501
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline?
The IUPAC name of N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline (CID 7451862) is N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline is O=[N+]([O-])/C(C[NH+]1CCOCC1)=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline?
The InChIKey is BBXFTFONRXKBTO-WYMLVPIESA-O. The full InChI is InChI=1S/C12H15N5O5/c18-16(19)11-3-1-10(2-4-11)13-14-12(17(20)21)9-15-5-7-22-8-6-15/h1-4,13H,5-9H2/p+1/b14-12+.
What are the key properties of N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline?
N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline has a molecular weight of 310.29 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-morpholin-4-ium-4-yl-1-nitroethylidene)amino]-4-nitroaniline is sourced from PubChem (CID 7451862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).