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

C12H17BrN2O — CID 65002193

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one
SMILESO=c1cccnn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H17BrN2O/c13-9-12(6-2-1-3-7-12)10-15-11(16)5-4-8-14-15/h4-5,8H,1-3,6-7,9-10H2
InChIKeyBXQFFSZPSSZZQN-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.59
Rot. Bonds3

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

2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one (PubChem CID 65002193) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one
PubChem CID65002193
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one
SMILESO=c1cccnn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H17BrN2O/c13-9-12(6-2-1-3-7-12)10-15-11(16)5-4-8-14-15/h4-5,8H,1-3,6-7,9-10H2
InChIKeyBXQFFSZPSSZZQN-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.59
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)cyclohexyl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one (CID 65002193) is 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one is O=c1cccnn1CC1(CBr)CCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one?
The InChIKey is BXQFFSZPSSZZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-9-12(6-2-1-3-7-12)10-15-11(16)5-4-8-14-15/h4-5,8H,1-3,6-7,9-10H2.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one?
2-[[1-(bromomethyl)cyclohexyl]methyl]pyridazin-3-one has a molecular weight of 285.18 g/mol, XLogP of 2.59, 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]pyridazin-3-one is sourced from PubChem (CID 65002193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).