sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate

C13H11N4NaO3 — CID 23699501

IUPACsodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate
SMILESO=C([O-])CCCn1ccc2c(cnc3ccnn32)c1=O.[Na+]
InChIInChI=1S/C13H12N4O3.Na/c18-12(19)2-1-6-16-7-4-10-9(13(16)20)8-14-11-3-5-15-17(10)11;/h3-5,7-8H,1-2,6H2,(H,18,19);/q;+1/p-1
InChIKeyNNPBHATWHHNZQQ-UHFFFAOYSA-M
MW294.25 g/mol
LogP-3.42
Rot. Bonds4

About sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate

sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate (PubChem CID 23699501) has the molecular formula C13H11N4NaO3 and a molecular weight of 294.25 g/mol. Its IUPAC name is sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate.

Molecular Properties

Compound Namesodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate
PubChem CID23699501
Molecular FormulaC13H11N4NaO3
Molecular Weight294.25 g/mol
Exact Mass294.07
IUPAC Namesodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate
SMILESO=C([O-])CCCn1ccc2c(cnc3ccnn32)c1=O.[Na+]
InChIInChI=1S/C13H12N4O3.Na/c18-12(19)2-1-6-16-7-4-10-9(13(16)20)8-14-11-3-5-15-17(10)11;/h3-5,7-8H,1-2,6H2,(H,18,19);/q;+1/p-1
InChIKeyNNPBHATWHHNZQQ-UHFFFAOYSA-M
XLogP-3.42
TPSA92.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 5-3.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
The IUPAC name of sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate (CID 23699501) is sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate.
What is the SMILES notation for sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
The canonical SMILES for sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate is O=C([O-])CCCn1ccc2c(cnc3ccnn32)c1=O.[Na+].
What is the InChIKey of sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
The InChIKey is NNPBHATWHHNZQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N4O3.Na/c18-12(19)2-1-6-16-7-4-10-9(13(16)20)8-14-11-3-5-15-17(10)11;/h3-5,7-8H,1-2,6H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate?
sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate has a molecular weight of 294.25 g/mol, XLogP of -3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoate is sourced from PubChem (CID 23699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).