(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C14H12N2O4 — CID 118712864

IUPAC(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESO=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4ccccc4N2O3)o1
InChIInChI=1S/C14H12N2O4/c17-16(18)14-6-5-13(19-14)12-8-10-7-9-3-1-2-4-11(9)15(12)20-10/h1-6,10,12H,7-8H2/t10-,12+/m1/s1
InChIKeyHLYAOMIKAARAHQ-PWSUYJOCSA-N
MW272.26 g/mol
LogP3.00
Rot. Bonds2

About (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 118712864) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID118712864
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESO=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4ccccc4N2O3)o1
InChIInChI=1S/C14H12N2O4/c17-16(18)14-6-5-13(19-14)12-8-10-7-9-3-1-2-4-11(9)15(12)20-10/h1-6,10,12H,7-8H2/t10-,12+/m1/s1
InChIKeyHLYAOMIKAARAHQ-PWSUYJOCSA-N
XLogP3.00
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 118712864) is (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is O=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4ccccc4N2O3)o1.
What is the InChIKey of (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is HLYAOMIKAARAHQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-16(18)14-6-5-13(19-14)12-8-10-7-9-3-1-2-4-11(9)15(12)20-10/h1-6,10,12H,7-8H2/t10-,12+/m1/s1.
What are the key properties of (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 272.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 118712864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).