7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole

C10H10N4O4 — CID 2821617

IUPAC7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C10H10N4O4/c15-14(16)8-2-1-7(9-10(8)12-18-11-9)13-3-5-17-6-4-13/h1-2H,3-6H2
InChIKeyPPMKRWMGEQTTQI-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.97
Rot. Bonds2

About 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole

7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole (PubChem CID 2821617) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole
PubChem CID2821617
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C10H10N4O4/c15-14(16)8-2-1-7(9-10(8)12-18-11-9)13-3-5-17-6-4-13/h1-2H,3-6H2
InChIKeyPPMKRWMGEQTTQI-UHFFFAOYSA-N
XLogP0.97
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.97
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 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole (CID 2821617) is 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(N2CCOCC2)c2nonc12.
What is the InChIKey of 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is PPMKRWMGEQTTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c15-14(16)8-2-1-7(9-10(8)12-18-11-9)13-3-5-17-6-4-13/h1-2H,3-6H2.
What are the key properties of 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole?
7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 250.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 2821617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).