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

C10H5N4NaO3 — CID 135744232

IUPACsodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESO=C([O-])c1cnn2c1ncc1c(=O)[nH]ccc12.[Na+]
InChIInChI=1S/C10H6N4O3.Na/c15-9-5-3-12-8-6(10(16)17)4-13-14(8)7(5)1-2-11-9;/h1-4H,(H,11,15)(H,16,17);/q;+1/p-1
InChIKeyCXWRBDUGAZRXHW-UHFFFAOYSA-M
MW252.17 g/mol
LogP-4.06
Rot. Bonds1

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

sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 135744232) has the molecular formula C10H5N4NaO3 and a molecular weight of 252.17 g/mol. Its IUPAC name is sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Namesodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID135744232
Molecular FormulaC10H5N4NaO3
Molecular Weight252.17 g/mol
Exact Mass252.03
IUPAC Namesodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESO=C([O-])c1cnn2c1ncc1c(=O)[nH]ccc12.[Na+]
InChIInChI=1S/C10H6N4O3.Na/c15-9-5-3-12-8-6(10(16)17)4-13-14(8)7(5)1-2-11-9;/h1-4H,(H,11,15)(H,16,17);/q;+1/p-1
InChIKeyCXWRBDUGAZRXHW-UHFFFAOYSA-M
XLogP-4.06
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 5-4.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 135744232) is sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is O=C([O-])c1cnn2c1ncc1c(=O)[nH]ccc12.[Na+].
What is the InChIKey of sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is CXWRBDUGAZRXHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6N4O3.Na/c15-9-5-3-12-8-6(10(16)17)4-13-14(8)7(5)1-2-11-9;/h1-4H,(H,11,15)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 252.17 g/mol, XLogP of -4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 135744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).