3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione

C13H11NO4 — CID 10988540

IUPAC3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione
SMILESO=C1OCCC#CCCOC(=O)c2ncccc21
InChIInChI=1S/C13H11NO4/c15-12-10-6-5-7-14-11(10)13(16)18-9-4-2-1-3-8-17-12/h5-7H,3-4,8-9H2
InChIKeyVUAZJTFRNZAPGL-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.19
Rot. Bonds

About 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione

3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione (PubChem CID 10988540) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione.

Molecular Properties

Compound Name3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione
PubChem CID10988540
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione
SMILESO=C1OCCC#CCCOC(=O)c2ncccc21
InChIInChI=1S/C13H11NO4/c15-12-10-6-5-7-14-11(10)13(16)18-9-4-2-1-3-8-17-12/h5-7H,3-4,8-9H2
InChIKeyVUAZJTFRNZAPGL-UHFFFAOYSA-N
XLogP1.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione?
The IUPAC name of 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione (CID 10988540) is 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione.
What is the SMILES notation for 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione?
The canonical SMILES for 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione is O=C1OCCC#CCCOC(=O)c2ncccc21.
What is the InChIKey of 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione?
The InChIKey is VUAZJTFRNZAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-12-10-6-5-7-14-11(10)13(16)18-9-4-2-1-3-8-17-12/h5-7H,3-4,8-9H2.
What are the key properties of 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione?
3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione has a molecular weight of 245.23 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dioxa-13-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-6-yne-2,11-dione is sourced from PubChem (CID 10988540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).