7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C9H10BrFN2O — CID 171492747

IUPAC7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(F)c1c2c(n[nH]c1=O)C(Br)CC2
InChIInChI=1S/C9H10BrFN2O/c1-4(11)7-5-2-3-6(10)8(5)12-13-9(7)14/h4,6H,2-3H2,1H3,(H,13,14)
InChIKeyQITJFDJBIYTUHM-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.18
Rot. Bonds1

About 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492747) has the molecular formula C9H10BrFN2O and a molecular weight of 261.09 g/mol. Its IUPAC name is 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492747
Molecular FormulaC9H10BrFN2O
Molecular Weight261.09 g/mol
Exact Mass260.00
IUPAC Name7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(F)c1c2c(n[nH]c1=O)C(Br)CC2
InChIInChI=1S/C9H10BrFN2O/c1-4(11)7-5-2-3-6(10)8(5)12-13-9(7)14/h4,6H,2-3H2,1H3,(H,13,14)
InChIKeyQITJFDJBIYTUHM-UHFFFAOYSA-N
XLogP2.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492806
7-bromo-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171492833
7-Bromo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane
CID 171492989
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171493014
3-(1-bromoethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493015
3-(bromomethyl)-5-(1,1-difluoroethyl)-4-methyl-1H-pyridazin-6-one
CID 171493105
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane
CID 171493146
3-(bromomethyl)-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493237
3-(1-bromopropyl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493315
7-Bromo-4-(fluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493606

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492747) is 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(F)c1c2c(n[nH]c1=O)C(Br)CC2.
What is the InChIKey of 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is QITJFDJBIYTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O/c1-4(11)7-5-2-3-6(10)8(5)12-13-9(7)14/h4,6H,2-3H2,1H3,(H,13,14).
What are the key properties of 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 261.09 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(1-fluoroethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).