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

C12H16N4O5 — CID 2853539

IUPACN-(2-morpholin-4-ylethyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-15(18)10-1-2-11(12(9-10)16(19)20)13-3-4-14-5-7-21-8-6-14/h1-2,9,13H,3-8H2
InChIKeyNZYUIUZGOFCPLB-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.25
Rot. Bonds6

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

N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline (PubChem CID 2853539) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2,4-dinitroaniline
PubChem CID2853539
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC NameN-(2-morpholin-4-ylethyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-15(18)10-1-2-11(12(9-10)16(19)20)13-3-4-14-5-7-21-8-6-14/h1-2,9,13H,3-8H2
InChIKeyNZYUIUZGOFCPLB-UHFFFAOYSA-N
XLogP1.25
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline (CID 2853539) is N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline?
The InChIKey is NZYUIUZGOFCPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-15(18)10-1-2-11(12(9-10)16(19)20)13-3-4-14-5-7-21-8-6-14/h1-2,9,13H,3-8H2.
What are the key properties of N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline?
N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline has a molecular weight of 296.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2,4-dinitroaniline is sourced from PubChem (CID 2853539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).