2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one

C12H17BrN2O — CID 65001487

IUPAC2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(CBr)CCCC2)n1
InChIInChI=1S/C12H17BrN2O/c1-10-4-5-11(16)15(14-10)9-12(8-13)6-2-3-7-12/h4-5H,2-3,6-9H2,1H3
InChIKeyDDYOSATXORGCEX-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.51
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one

2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one (PubChem CID 65001487) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one
PubChem CID65001487
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(CBr)CCCC2)n1
InChIInChI=1S/C12H17BrN2O/c1-10-4-5-11(16)15(14-10)9-12(8-13)6-2-3-7-12/h4-5H,2-3,6-9H2,1H3
InChIKeyDDYOSATXORGCEX-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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)cyclopentyl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one (CID 65001487) is 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC2(CBr)CCCC2)n1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one?
The InChIKey is DDYOSATXORGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-10-4-5-11(16)15(14-10)9-12(8-13)6-2-3-7-12/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one?
2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one has a molecular weight of 285.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 65001487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).