4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine

C14H13N3O5S — CID 133363496

IUPAC4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCOC(c3cccs3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5S/c18-16(19)10-3-4-11(12(8-10)17(20)21)15-5-6-22-13(9-15)14-2-1-7-23-14/h1-4,7-8,13H,5-6,9H2
InChIKeyRXBZXXQZGLTQPB-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.14
Rot. Bonds4

About 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine

4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine (PubChem CID 133363496) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
PubChem CID133363496
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CCOC(c3cccs3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5S/c18-16(19)10-3-4-11(12(8-10)17(20)21)15-5-6-22-13(9-15)14-2-1-7-23-14/h1-4,7-8,13H,5-6,9H2
InChIKeyRXBZXXQZGLTQPB-UHFFFAOYSA-N
XLogP3.14
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

3-nitro-4-(2-thiophen-2-ylmorpholin-4-yl)benzonitrile
CID 133363654
4-(2-nitrophenyl)-2-thiophen-2-ylmorpholine
CID 133363741
4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363573
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363538
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720
4-(4-methyl-3-nitro-2-pyridinyl)-2-thiophen-2-ylmorpholine
CID 133363579
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
4-chloro-2-methyl-5-(2-thiophen-2-ylmorpholin-4-yl)pyridazin-3-one
CID 133363707
2-thiophen-2-ylmorpholin-4-amine
CID 82280994

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine?
The IUPAC name of 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine (CID 133363496) is 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine.
What is the SMILES notation for 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine?
The canonical SMILES for 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine is O=[N+]([O-])c1ccc(N2CCOC(c3cccs3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine?
The InChIKey is RXBZXXQZGLTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c18-16(19)10-3-4-11(12(8-10)17(20)21)15-5-6-22-13(9-15)14-2-1-7-23-14/h1-4,7-8,13H,5-6,9H2.
What are the key properties of 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine?
4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine has a molecular weight of 335.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)-2-thiophen-2-ylmorpholine is sourced from PubChem (CID 133363496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).