4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole

C11H12N4O5 — CID 114469249

IUPAC4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(OCC2CNCCO2)c2nonc12
InChIInChI=1S/C11H12N4O5/c16-15(17)8-1-2-9(11-10(8)13-20-14-11)19-6-7-5-12-3-4-18-7/h1-2,7,12H,3-6H2
InChIKeyVTTOJTASBJXWLF-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.50
Rot. Bonds4

About 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole

4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole (PubChem CID 114469249) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole
PubChem CID114469249
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(OCC2CNCCO2)c2nonc12
InChIInChI=1S/C11H12N4O5/c16-15(17)8-1-2-9(11-10(8)13-20-14-11)19-6-7-5-12-3-4-18-7/h1-2,7,12H,3-6H2
InChIKeyVTTOJTASBJXWLF-UHFFFAOYSA-N
XLogP0.50
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
CID 62358034
2-[(6-methoxy-3-nitro-2-pyridinyl)oxymethyl]morpholine
CID 114468877
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
bis(2-[(2-ethoxyphenoxy)methyl]morpholine);hydrochloride
CID 157316678
2-[(4-methoxy-3-nitrophenyl)methoxymethyl]morpholine
CID 114468404
2-[(3-fluoro-4-nitrophenyl)methoxymethyl]morpholine
CID 114468447
(2R)-2-[(5-fluoroquinolin-8-yl)oxymethyl]morpholine
CID 54428524
6-(morpholin-2-ylmethylamino)-3-nitropyridine-2-carbonitrile
CID 103472615
2-(morpholin-2-ylmethoxy)benzonitrile
CID 64534469
4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole
CID 135302663
(2R)-2-[(2-chlorophenoxy)methyl]morpholine
CID 42048764
2-[[3-(morpholin-2-ylmethoxy)pyrazin-2-yl]oxymethyl]morpholine
CID 68542805

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole (CID 114469249) is 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(OCC2CNCCO2)c2nonc12.
What is the InChIKey of 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole?
The InChIKey is VTTOJTASBJXWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c16-15(17)8-1-2-9(11-10(8)13-20-14-11)19-6-7-5-12-3-4-18-7/h1-2,7,12H,3-6H2.
What are the key properties of 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole?
4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole has a molecular weight of 280.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 114469249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).