N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide

C12H15N3O5 — CID 66211532

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide
SMILESNC1C2CCCOC2C1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H15N3O5/c13-9-6-2-1-5-19-11(6)10(9)14-12(16)7-3-4-8(20-7)15(17)18/h3-4,6,9-11H,1-2,5,13H2,(H,14,16)
InChIKeyCAXOFHYZQBEQGV-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.42
Rot. Bonds3

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide (PubChem CID 66211532) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide
PubChem CID66211532
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide
SMILESNC1C2CCCOC2C1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H15N3O5/c13-9-6-2-1-5-19-11(6)10(9)14-12(16)7-3-4-8(20-7)15(17)18/h3-4,6,9-11H,1-2,5,13H2,(H,14,16)
InChIKeyCAXOFHYZQBEQGV-UHFFFAOYSA-N
XLogP0.42
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide (CID 66211532) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide is NC1C2CCCOC2C1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is CAXOFHYZQBEQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-9-6-2-1-5-19-11(6)10(9)14-12(16)7-3-4-8(20-7)15(17)18/h3-4,6,9-11H,1-2,5,13H2,(H,14,16).
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 281.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 66211532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).