ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate

C15H19NO8 — CID 58363677

IUPACethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SMILESCCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2
InChIInChI=1S/C15H19NO8/c1-2-22-15(17)11-9-13-14(10-12(11)16(18)19)24-8-6-21-4-3-20-5-7-23-13/h9-10H,2-8H2,1H3
InChIKeyMQZVRPPDGJXOBK-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.58
Rot. Bonds3

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

ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate (PubChem CID 58363677) has the molecular formula C15H19NO8 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate.

Molecular Properties

Compound Nameethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
PubChem CID58363677
Molecular FormulaC15H19NO8
Molecular Weight341.32 g/mol
Exact Mass341.11
IUPAC Nameethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SMILESCCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2
InChIInChI=1S/C15H19NO8/c1-2-22-15(17)11-9-13-14(10-12(11)16(18)19)24-8-6-21-4-3-20-5-7-23-13/h9-10H,2-8H2,1H3
InChIKeyMQZVRPPDGJXOBK-UHFFFAOYSA-N
XLogP1.58
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The IUPAC name of ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate (CID 58363677) is ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate.
What is the SMILES notation for ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The canonical SMILES for ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate is CCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2.
What is the InChIKey of ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The InChIKey is MQZVRPPDGJXOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO8/c1-2-22-15(17)11-9-13-14(10-12(11)16(18)19)24-8-6-21-4-3-20-5-7-23-13/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate is sourced from PubChem (CID 58363677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).