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

C16H8Cl2O3 — CID 12563004

IUPAC12,14-dichloro-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)c3cc(Cl)cc(Cl)c3ccc2c1
InChIInChI=1S/C16H8Cl2O3/c17-10-6-13-12(14(18)7-10)4-1-8-5-9(16(20)21)2-3-11(8)15(13)19/h1-7H,(H,20,21)
InChIKeyMHHKGAYKRHHILS-UHFFFAOYSA-N
MW319.14 g/mol
LogP4.36
Rot. Bonds1

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

12,14-dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid (PubChem CID 12563004) has the molecular formula C16H8Cl2O3 and a molecular weight of 319.14 g/mol. Its IUPAC name is 12,14-dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid.

Molecular Properties

Compound Name12,14-dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid
PubChem CID12563004
Molecular FormulaC16H8Cl2O3
Molecular Weight319.14 g/mol
Exact Mass317.99
IUPAC Name12,14-dichloro-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)c3cc(Cl)cc(Cl)c3ccc2c1
InChIInChI=1S/C16H8Cl2O3/c17-10-6-13-12(14(18)7-10)4-1-8-5-9(16(20)21)2-3-11(8)15(13)19/h1-7H,(H,20,21)
InChIKeyMHHKGAYKRHHILS-UHFFFAOYSA-N
XLogP4.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12,14-dichloro-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 12,14-dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid (CID 12563004) is 12,14-dichloro-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 12,14-dichloro-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 12,14-dichloro-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)c3cc(Cl)cc(Cl)c3ccc2c1.
What is the InChIKey of 12,14-dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid?
The InChIKey is MHHKGAYKRHHILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O3/c17-10-6-13-12(14(18)7-10)4-1-8-5-9(16(20)21)2-3-11(8)15(13)19/h1-7H,(H,20,21).
What are the key properties of 12,14-dichloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-6-carboxylic acid?
12,14-dichloro-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 319.14 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dichloro-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 12563004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).