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

C12H17BrN2O2 — CID 105061604

IUPAC2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CBr)CCCC2)n1
InChIInChI=1S/C12H17BrN2O2/c1-17-10-4-5-11(16)15(14-10)9-12(8-13)6-2-3-7-12/h4-5H,2-3,6-9H2,1H3
InChIKeyRLTOFHFSYRQMRM-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.21
Rot. Bonds4

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

2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one (PubChem CID 105061604) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one
PubChem CID105061604
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CBr)CCCC2)n1
InChIInChI=1S/C12H17BrN2O2/c1-17-10-4-5-11(16)15(14-10)9-12(8-13)6-2-3-7-12/h4-5H,2-3,6-9H2,1H3
InChIKeyRLTOFHFSYRQMRM-UHFFFAOYSA-N
XLogP2.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.21
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)cyclopentyl]methyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one (CID 105061604) is 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC2(CBr)CCCC2)n1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one?
The InChIKey is RLTOFHFSYRQMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-17-10-4-5-11(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-methoxypyridazin-3-one?
2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one has a molecular weight of 301.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).