16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione

C13H14N4O4 — CID 145257036

IUPAC16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
SMILESC#CCN1C(=O)C2(CCC=NO2)NC(=O)C12CCC=NO2
InChIInChI=1S/C13H14N4O4/c1-2-9-17-11(19)12(5-3-7-14-20-12)16-10(18)13(17)6-4-8-15-21-13/h1,7-8H,3-6,9H2,(H,16,18)
InChIKeyZVRURSZXYKRZDE-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.44
Rot. Bonds1

About 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione

16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione (PubChem CID 145257036) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione.

Molecular Properties

Compound Name16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
PubChem CID145257036
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
SMILESC#CCN1C(=O)C2(CCC=NO2)NC(=O)C12CCC=NO2
InChIInChI=1S/C13H14N4O4/c1-2-9-17-11(19)12(5-3-7-14-20-12)16-10(18)13(17)6-4-8-15-21-13/h1,7-8H,3-6,9H2,(H,16,18)
InChIKeyZVRURSZXYKRZDE-UHFFFAOYSA-N
XLogP-0.44
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,14-Dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione;ethane
CID 145256988
5,14-Dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145256989
8,16-Dimethyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257006
16-Methyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257016
(6R,9R)-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257044

Frequently Asked Questions

What is the IUPAC name of 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione?
The IUPAC name of 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione (CID 145257036) is 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione.
What is the SMILES notation for 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione?
The canonical SMILES for 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione is C#CCN1C(=O)C2(CCC=NO2)NC(=O)C12CCC=NO2.
What is the InChIKey of 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione?
The InChIKey is ZVRURSZXYKRZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-9-17-11(19)12(5-3-7-14-20-12)16-10(18)13(17)6-4-8-15-21-13/h1,7-8H,3-6,9H2,(H,16,18).
What are the key properties of 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione?
16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione has a molecular weight of 290.28 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-prop-2-ynyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione is sourced from PubChem (CID 145257036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).