2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one

C13H19BrN2O — CID 65009903

IUPAC2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one
SMILESO=c1cccnn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H19BrN2O/c14-10-13(7-3-1-2-4-8-13)11-16-12(17)6-5-9-15-16/h5-6,9H,1-4,7-8,10-11H2
InChIKeyVVYVGFWBUXCYPY-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.98
Rot. Bonds3

About 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one

2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one (PubChem CID 65009903) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one
PubChem CID65009903
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one
SMILESO=c1cccnn1CC1(CBr)CCCCCC1
InChIInChI=1S/C13H19BrN2O/c14-10-13(7-3-1-2-4-8-13)11-16-12(17)6-5-9-15-16/h5-6,9H,1-4,7-8,10-11H2
InChIKeyVVYVGFWBUXCYPY-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one (CID 65009903) is 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one is O=c1cccnn1CC1(CBr)CCCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one?
The InChIKey is VVYVGFWBUXCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-10-13(7-3-1-2-4-8-13)11-16-12(17)6-5-9-15-16/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one?
2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one has a molecular weight of 299.21 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methyl]pyridazin-3-one is sourced from PubChem (CID 65009903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).