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

C16H11BrO3 — CID 12525879

IUPAC13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1C2=O
InChIInChI=1S/C16H11BrO3/c17-12-4-6-14-10(8-12)2-1-9-7-11(16(19)20)3-5-13(9)15(14)18/h3-8H,1-2H2,(H,19,20)
InChIKeyDESRUDLKMWHWKF-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.48
Rot. Bonds1

About 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid

13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid (PubChem CID 12525879) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
PubChem CID12525879
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1C2=O
InChIInChI=1S/C16H11BrO3/c17-12-4-6-14-10(8-12)2-1-9-7-11(16(19)20)3-5-13(9)15(14)18/h3-8H,1-2H2,(H,19,20)
InChIKeyDESRUDLKMWHWKF-UHFFFAOYSA-N
XLogP3.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid?
The IUPAC name of 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid (CID 12525879) is 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid.
What is the SMILES notation for 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid?
The canonical SMILES for 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1C2=O.
What is the InChIKey of 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid?
The InChIKey is DESRUDLKMWHWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c17-12-4-6-14-10(8-12)2-1-9-7-11(16(19)20)3-5-13(9)15(14)18/h3-8H,1-2H2,(H,19,20).
What are the key properties of 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid?
13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid is sourced from PubChem (CID 12525879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).