2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one

C13H19BrN2O — CID 106548494

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC2(CBr)CCCCC2)c(=O)c1
InChIInChI=1S/C13H19BrN2O/c1-11-7-12(17)16(15-8-11)10-13(9-14)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3
InChIKeyYYNGJGPJTAYWRY-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.90
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one

2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one (PubChem CID 106548494) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one
PubChem CID106548494
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC2(CBr)CCCCC2)c(=O)c1
InChIInChI=1S/C13H19BrN2O/c1-11-7-12(17)16(15-8-11)10-13(9-14)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3
InChIKeyYYNGJGPJTAYWRY-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(Bromomethyl)cyclohexyl]methyl]pyridazin-3-one
CID 65002193
2-[2-(Bromomethyl)-2-propylpentyl]pyridazin-3-one
CID 65005880
2-[[1-(Bromomethyl)cycloheptyl]methyl]pyridazin-3-one
CID 65009903
2-[2-(Bromomethyl)pentyl]-5-methylpyridazin-3-one
CID 106548474
2-(9-Bromononyl)-5-methylpyridazin-3-one
CID 106548476
2-[[1-(Bromomethyl)cyclopentyl]methyl]-5-methylpyridazin-3-one
CID 106548481
2-[2-(Bromomethyl)-2-ethylbutyl]-5-methylpyridazin-3-one
CID 106548482
2-[2-(Bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one
CID 106548490
2-(5-Bromo-3-methylpentyl)-5-methylpyridazin-3-one
CID 106548495
2-[[1-(Bromomethyl)cyclobutyl]methyl]-5-methylpyridazin-3-one
CID 106548498
2-[[1-(Bromomethyl)cyclohexyl]methyl]-5-(dimethylamino)pyridazin-3-one
CID 113579375
2-[[1-(Bromomethyl)cycloheptyl]methyl]-5-methylpyridazin-3-one
CID 113848132

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one (CID 106548494) is 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one is Cc1cnn(CC2(CBr)CCCCC2)c(=O)c1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one?
The InChIKey is YYNGJGPJTAYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-11-7-12(17)16(15-8-11)10-13(9-14)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one?
2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one has a molecular weight of 299.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).