14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid

C16H9BrO3 — CID 12563006

IUPAC14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2ccc3ccc(Br)cc3c(=O)c2c1
InChIInChI=1S/C16H9BrO3/c17-12-6-5-10-2-1-9-3-4-11(16(19)20)7-13(9)15(18)14(10)8-12/h1-8H,(H,19,20)
InChIKeyKVECVVCDEAYXFJ-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.81
Rot. Bonds1

About 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid

14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid (PubChem CID 12563006) has the molecular formula C16H9BrO3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid
PubChem CID12563006
Molecular FormulaC16H9BrO3
Molecular Weight329.15 g/mol
Exact Mass327.97
IUPAC Name14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2ccc3ccc(Br)cc3c(=O)c2c1
InChIInChI=1S/C16H9BrO3/c17-12-6-5-10-2-1-9-3-4-11(16(19)20)7-13(9)15(18)14(10)8-12/h1-8H,(H,19,20)
InChIKeyKVECVVCDEAYXFJ-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 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid?
The IUPAC name of 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid (CID 12563006) is 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid.
What is the SMILES notation for 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid?
The canonical SMILES for 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid is O=C(O)c1ccc2ccc3ccc(Br)cc3c(=O)c2c1.
What is the InChIKey of 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid?
The InChIKey is KVECVVCDEAYXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO3/c17-12-6-5-10-2-1-9-3-4-11(16(19)20)7-13(9)15(18)14(10)8-12/h1-8H,(H,19,20).
What are the key properties of 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid?
14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-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 14-bromo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-5-carboxylic acid is sourced from PubChem (CID 12563006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).