7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one

C10H10BrF3N2O — CID 171492833

IUPAC7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
SMILESCC1(C)Cc2c(n[nH]c(=O)c2C(F)(F)F)C1Br
InChIInChI=1S/C10H10BrF3N2O/c1-9(2)3-4-5(10(12,13)14)8(17)16-15-6(4)7(9)11/h7H,3H2,1-2H3,(H,16,17)
InChIKeySRZWLMYEJRKTGW-UHFFFAOYSA-N
MW311.10 g/mol
LogP2.81
Rot. Bonds

About 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one

7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (PubChem CID 171492833) has the molecular formula C10H10BrF3N2O and a molecular weight of 311.10 g/mol. Its IUPAC name is 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
PubChem CID171492833
Molecular FormulaC10H10BrF3N2O
Molecular Weight311.10 g/mol
Exact Mass309.99
IUPAC Name7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
SMILESCC1(C)Cc2c(n[nH]c(=O)c2C(F)(F)F)C1Br
InChIInChI=1S/C10H10BrF3N2O/c1-9(2)3-4-5(10(12,13)14)8(17)16-15-6(4)7(9)11/h7H,3H2,1-2H3,(H,16,17)
InChIKeySRZWLMYEJRKTGW-UHFFFAOYSA-N
XLogP2.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one (CID 171492833) is 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is CC1(C)Cc2c(n[nH]c(=O)c2C(F)(F)F)C1Br.
What is the InChIKey of 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?
The InChIKey is SRZWLMYEJRKTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O/c1-9(2)3-4-5(10(12,13)14)8(17)16-15-6(4)7(9)11/h7H,3H2,1-2H3,(H,16,17).
What are the key properties of 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one?
7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one has a molecular weight of 311.10 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).