15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine

C12H16N2O6 — CID 3090874

IUPAC15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2
InChIInChI=1S/C12H16N2O6/c13-9-7-11-12(8-10(9)14(15)16)20-6-4-18-2-1-17-3-5-19-11/h7-8H,1-6,13H2
InChIKeyILQPHLPWMLXAEH-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.98
Rot. Bonds1

About 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine

15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine (PubChem CID 3090874) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine.

Molecular Properties

Compound Name15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine
PubChem CID3090874
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2
InChIInChI=1S/C12H16N2O6/c13-9-7-11-12(8-10(9)14(15)16)20-6-4-18-2-1-17-3-5-19-11/h7-8H,1-6,13H2
InChIKeyILQPHLPWMLXAEH-UHFFFAOYSA-N
XLogP0.98
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine?
The IUPAC name of 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine (CID 3090874) is 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine.
What is the SMILES notation for 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine?
The canonical SMILES for 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine is Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2.
What is the InChIKey of 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine?
The InChIKey is ILQPHLPWMLXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c13-9-7-11-12(8-10(9)14(15)16)20-6-4-18-2-1-17-3-5-19-11/h7-8H,1-6,13H2.
What are the key properties of 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine?
15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine has a molecular weight of 284.27 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine is sourced from PubChem (CID 3090874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).