sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate

C16H10BrNaO3 — CID 90678872

IUPACsodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate
SMILESO=C([O-])c1ccc2c(c1)CCc1c(Br)cccc1C2=O.[Na+]
InChIInChI=1S/C16H11BrO3.Na/c17-14-3-1-2-13-12(14)7-4-9-8-10(16(19)20)5-6-11(9)15(13)18;/h1-3,5-6,8H,4,7H2,(H,19,20);/q;+1/p-1
InChIKeyCMEWJJZERNIGLT-UHFFFAOYSA-M
MW353.15 g/mol
LogP-0.85
Rot. Bonds1

About sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate

sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate (PubChem CID 90678872) has the molecular formula C16H10BrNaO3 and a molecular weight of 353.15 g/mol. Its IUPAC name is sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate.

Molecular Properties

Compound Namesodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate
PubChem CID90678872
Molecular FormulaC16H10BrNaO3
Molecular Weight353.15 g/mol
Exact Mass351.97
IUPAC Namesodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate
SMILESO=C([O-])c1ccc2c(c1)CCc1c(Br)cccc1C2=O.[Na+]
InChIInChI=1S/C16H11BrO3.Na/c17-14-3-1-2-13-12(14)7-4-9-8-10(16(19)20)5-6-11(9)15(13)18;/h1-3,5-6,8H,4,7H2,(H,19,20);/q;+1/p-1
InChIKeyCMEWJJZERNIGLT-UHFFFAOYSA-M
XLogP-0.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate?
The IUPAC name of sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate (CID 90678872) is sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate.
What is the SMILES notation for sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate?
The canonical SMILES for sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate is O=C([O-])c1ccc2c(c1)CCc1c(Br)cccc1C2=O.[Na+].
What is the InChIKey of sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate?
The InChIKey is CMEWJJZERNIGLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11BrO3.Na/c17-14-3-1-2-13-12(14)7-4-9-8-10(16(19)20)5-6-11(9)15(13)18;/h1-3,5-6,8H,4,7H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate?
sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate has a molecular weight of 353.15 g/mol, XLogP of -0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate is sourced from PubChem (CID 90678872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).