2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one

C13H19BrN2O2 — CID 105061613

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CBr)CCCCC2)n1
InChIInChI=1S/C13H19BrN2O2/c1-18-11-5-6-12(17)16(15-11)10-13(9-14)7-3-2-4-8-13/h5-6H,2-4,7-10H2,1H3
InChIKeyGHKOIIYWVJBHKK-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.60
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one

2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one (PubChem CID 105061613) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one
PubChem CID105061613
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CBr)CCCCC2)n1
InChIInChI=1S/C13H19BrN2O2/c1-18-11-5-6-12(17)16(15-11)10-13(9-14)7-3-2-4-8-13/h5-6H,2-4,7-10H2,1H3
InChIKeyGHKOIIYWVJBHKK-UHFFFAOYSA-N
XLogP2.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)cyclohexyl]methyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one (CID 105061613) is 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC2(CBr)CCCCC2)n1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one?
The InChIKey is GHKOIIYWVJBHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-18-11-5-6-12(17)16(15-11)10-13(9-14)7-3-2-4-8-13/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one?
2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one has a molecular weight of 315.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).