4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

C17H9N3O4 — CID 46225706

IUPAC4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESO=[N+]([O-])c1ccc(-c2nc3c4ccoc4c4ccccc4c3[nH]2)o1
InChIInChI=1S/C17H9N3O4/c21-20(22)13-6-5-12(24-13)17-18-14-9-3-1-2-4-10(9)16-11(7-8-23-16)15(14)19-17/h1-8H,(H,18,19)
InChIKeyUSAHMRIRNHZCAK-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.63
Rot. Bonds2

About 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene

4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (PubChem CID 46225706) has the molecular formula C17H9N3O4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.

Molecular Properties

Compound Name4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
PubChem CID46225706
Molecular FormulaC17H9N3O4
Molecular Weight319.28 g/mol
Exact Mass319.06
IUPAC Name4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
SMILESO=[N+]([O-])c1ccc(-c2nc3c4ccoc4c4ccccc4c3[nH]2)o1
InChIInChI=1S/C17H9N3O4/c21-20(22)13-6-5-12(24-13)17-18-14-9-3-1-2-4-10(9)16-11(7-8-23-16)15(14)19-17/h1-8H,(H,18,19)
InChIKeyUSAHMRIRNHZCAK-UHFFFAOYSA-N
XLogP4.63
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The IUPAC name of 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene (CID 46225706) is 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene.
What is the SMILES notation for 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The canonical SMILES for 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is O=[N+]([O-])c1ccc(-c2nc3c4ccoc4c4ccccc4c3[nH]2)o1.
What is the InChIKey of 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
The InChIKey is USAHMRIRNHZCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O4/c21-20(22)13-6-5-12(24-13)17-18-14-9-3-1-2-4-10(9)16-11(7-8-23-16)15(14)19-17/h1-8H,(H,18,19).
What are the key properties of 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene?
4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene has a molecular weight of 319.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrofuran-2-yl)-10-oxa-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene is sourced from PubChem (CID 46225706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).