sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate

C11H7N4NaO3 — CID 23699499

IUPACsodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate
SMILESO=C([O-])Cn1ccc2c(cnc3ccnn32)c1=O.[Na+]
InChIInChI=1S/C11H8N4O3.Na/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9;/h1-5H,6H2,(H,16,17);/q;+1/p-1
InChIKeyZTMMOAJOPSJRLE-UHFFFAOYSA-M
MW266.19 g/mol
LogP-4.20
Rot. Bonds2

About sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate

sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate (PubChem CID 23699499) has the molecular formula C11H7N4NaO3 and a molecular weight of 266.19 g/mol. Its IUPAC name is sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate.

Molecular Properties

Compound Namesodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate
PubChem CID23699499
Molecular FormulaC11H7N4NaO3
Molecular Weight266.19 g/mol
Exact Mass266.04
IUPAC Namesodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate
SMILESO=C([O-])Cn1ccc2c(cnc3ccnn32)c1=O.[Na+]
InChIInChI=1S/C11H8N4O3.Na/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9;/h1-5H,6H2,(H,16,17);/q;+1/p-1
InChIKeyZTMMOAJOPSJRLE-UHFFFAOYSA-M
XLogP-4.20
TPSA92.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 5-4.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
The IUPAC name of sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate (CID 23699499) is sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate.
What is the SMILES notation for sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
The canonical SMILES for sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate is O=C([O-])Cn1ccc2c(cnc3ccnn32)c1=O.[Na+].
What is the InChIKey of sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
The InChIKey is ZTMMOAJOPSJRLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N4O3.Na/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9;/h1-5H,6H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate has a molecular weight of 266.19 g/mol, XLogP of -4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate is sourced from PubChem (CID 23699499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).