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

C12H9N4NaO3 — CID 23699500

IUPACsodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate
SMILESO=C([O-])CCn1ccc2c(cnc3ccnn32)c1=O.[Na+]
InChIInChI=1S/C12H10N4O3.Na/c17-11(18)3-6-15-5-2-9-8(12(15)19)7-13-10-1-4-14-16(9)10;/h1-2,4-5,7H,3,6H2,(H,17,18);/q;+1/p-1
InChIKeyXWDYNLCETIWDEV-UHFFFAOYSA-M
MW280.22 g/mol
LogP-3.81
Rot. Bonds3

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

sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate (PubChem CID 23699500) has the molecular formula C12H9N4NaO3 and a molecular weight of 280.22 g/mol. Its IUPAC name is sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate.

Molecular Properties

Compound Namesodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate
PubChem CID23699500
Molecular FormulaC12H9N4NaO3
Molecular Weight280.22 g/mol
Exact Mass280.06
IUPAC Namesodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate
SMILESO=C([O-])CCn1ccc2c(cnc3ccnn32)c1=O.[Na+]
InChIInChI=1S/C12H10N4O3.Na/c17-11(18)3-6-15-5-2-9-8(12(15)19)7-13-10-1-4-14-16(9)10;/h1-2,4-5,7H,3,6H2,(H,17,18);/q;+1/p-1
InChIKeyXWDYNLCETIWDEV-UHFFFAOYSA-M
XLogP-3.81
TPSA92.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 5-3.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(E)-(dimethylamino)methylidene]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4322478
7-(2-methoxyethyl)-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653982
Pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-3-carboxylic acid, 6,7-dihydro-7-(2-amino-2-oxoethyl)-6-oxo-, ethyl ester
CID 3073331
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-acetic acid, 3-(ethoxycarbonyl)-6-oxo-, sodium salt
CID 23699497
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-butanoic acid, 3-(ethoxycarbonyl)-6-oxo-, sodium salt
CID 23699498
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-acetic acid, 6-oxo-, sodium salt
CID 23699499
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-butanoic acid, 6-oxo-, sodium salt
CID 23699501
pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-3-carboxylic acid, 6,7-dihydro-6-oxo-, monosodium salt
CID 135744232
7-Methylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid
CID 39000065
5-methyl-N-(2-methyl-4-oxo-4aH-quinolin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169423109
2,7-dimethylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653521
7-methyl-2-(methylthio)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653527

Frequently Asked Questions

What is the IUPAC name of sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate?
The IUPAC name of sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate (CID 23699500) is sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate.
What is the SMILES notation for sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate?
The canonical SMILES for sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate is O=C([O-])CCn1ccc2c(cnc3ccnn32)c1=O.[Na+].
What is the InChIKey of sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate?
The InChIKey is XWDYNLCETIWDEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N4O3.Na/c17-11(18)3-6-15-5-2-9-8(12(15)19)7-13-10-1-4-14-16(9)10;/h1-2,4-5,7H,3,6H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate?
sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate has a molecular weight of 280.22 g/mol, XLogP of -3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoate is sourced from PubChem (CID 23699500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).