12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid

C16H9BrO3 — CID 12563002

IUPAC12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cccc(Br)c3ccc2c1
InChIInChI=1S/C16H9BrO3/c17-14-3-1-2-13-12(14)7-4-9-8-10(16(19)20)5-6-11(9)15(13)18/h1-8H,(H,19,20)
InChIKeyGJPXGFKSVUVJRG-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.81
Rot. Bonds1

About 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid

12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid (PubChem CID 12563002) has the molecular formula C16H9BrO3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid.

Molecular Properties

Compound Name12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid
PubChem CID12563002
Molecular FormulaC16H9BrO3
Molecular Weight329.15 g/mol
Exact Mass327.97
IUPAC Name12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cccc(Br)c3ccc2c1
InChIInChI=1S/C16H9BrO3/c17-14-3-1-2-13-12(14)7-4-9-8-10(16(19)20)5-6-11(9)15(13)18/h1-8H,(H,19,20)
InChIKeyGJPXGFKSVUVJRG-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid?
The IUPAC name of 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid (CID 12563002) is 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid.
What is the SMILES notation for 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid?
The canonical SMILES for 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid is O=C(O)c1ccc2c(=O)c3cccc(Br)c3ccc2c1.
What is the InChIKey of 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid?
The InChIKey is GJPXGFKSVUVJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO3/c17-14-3-1-2-13-12(14)7-4-9-8-10(16(19)20)5-6-11(9)15(13)18/h1-8H,(H,19,20).
What are the key properties of 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid?
12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid is sourced from PubChem (CID 12563002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).