N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline

C16H16N4O5 — CID 2851974

IUPACN-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c21-19(22)14-5-6-15(16(11-14)20(23)24)17-12-1-3-13(4-2-12)18-7-9-25-10-8-18/h1-6,11,17H,7-10H2
InChIKeyXHWCPEPMJFTJTQ-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.08
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline

N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline (PubChem CID 2851974) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline
PubChem CID2851974
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC NameN-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c21-19(22)14-5-6-15(16(11-14)20(23)24)17-12-1-3-13(4-2-12)18-7-9-25-10-8-18/h1-6,11,17H,7-10H2
InChIKeyXHWCPEPMJFTJTQ-UHFFFAOYSA-N
XLogP3.08
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

HC Blue 1
CID 17734
HC Blue 2
CID 36383
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034
N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine
CID 5488740
2,4-Di-morpholin-4-yl-phenylamine
CID 796226
(2,4-Dinitrophenyl)(2-morpholin-4-ylethyl)amine
CID 2853539
1-(4-Nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867076
N-ethyl-5-(4-methyl-1-piperazinyl)-2-nitroaniline
CID 2974347
2-Nitro-5-(1-piperazinyl)aniline
CID 602112
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline (CID 2851974) is N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline?
The InChIKey is XHWCPEPMJFTJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-19(22)14-5-6-15(16(11-14)20(23)24)17-12-1-3-13(4-2-12)18-7-9-25-10-8-18/h1-6,11,17H,7-10H2.
What are the key properties of N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline?
N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline has a molecular weight of 344.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline is sourced from PubChem (CID 2851974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).