12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one

C16H19BrO — CID 155072924

IUPAC12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one
SMILESCC1CC(=O)CC2CCC2c2cccc(Br)c2C1
InChIInChI=1S/C16H19BrO/c1-10-7-12(18)9-11-5-6-13(11)14-3-2-4-16(17)15(14)8-10/h2-4,10-11,13H,5-9H2,1H3
InChIKeyITUWHCVSYVUDCV-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.48
Rot. Bonds

About 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one

12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one (PubChem CID 155072924) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one.

Molecular Properties

Compound Name12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one
PubChem CID155072924
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one
SMILESCC1CC(=O)CC2CCC2c2cccc(Br)c2C1
InChIInChI=1S/C16H19BrO/c1-10-7-12(18)9-11-5-6-13(11)14-3-2-4-16(17)15(14)8-10/h2-4,10-11,13H,5-9H2,1H3
InChIKeyITUWHCVSYVUDCV-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one?
The IUPAC name of 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one (CID 155072924) is 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one.
What is the SMILES notation for 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one?
The canonical SMILES for 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one is CC1CC(=O)CC2CCC2c2cccc(Br)c2C1.
What is the InChIKey of 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one?
The InChIKey is ITUWHCVSYVUDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO/c1-10-7-12(18)9-11-5-6-13(11)14-3-2-4-16(17)15(14)8-10/h2-4,10-11,13H,5-9H2,1H3.
What are the key properties of 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one?
12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one has a molecular weight of 307.23 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-9-methyltricyclo[9.4.0.02,5]pentadeca-1(11),12,14-trien-7-one is sourced from PubChem (CID 155072924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).