4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine

C12H12N4O3S — CID 58148579

IUPAC4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESO=[N+]([O-])c1ccccc1-c1nnc(N2CCOCC2)s1
InChIInChI=1S/C12H12N4O3S/c17-16(18)10-4-2-1-3-9(10)11-13-14-12(20-11)15-5-7-19-8-6-15/h1-4H,5-8H2
InChIKeyQOSKTTCNPCPVKI-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.95
Rot. Bonds3

About 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine

4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 58148579) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID58148579
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine
SMILESO=[N+]([O-])c1ccccc1-c1nnc(N2CCOCC2)s1
InChIInChI=1S/C12H12N4O3S/c17-16(18)10-4-2-1-3-9(10)11-13-14-12(20-11)15-5-7-19-8-6-15/h1-4H,5-8H2
InChIKeyQOSKTTCNPCPVKI-UHFFFAOYSA-N
XLogP1.95
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
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 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine (CID 58148579) is 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine is O=[N+]([O-])c1ccccc1-c1nnc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is QOSKTTCNPCPVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-16(18)10-4-2-1-3-9(10)11-13-14-12(20-11)15-5-7-19-8-6-15/h1-4H,5-8H2.
What are the key properties of 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine?
4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 292.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-nitrophenyl)-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 58148579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).