[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone

C12H16BrN3O2 — CID 104672782

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCC(OCCBr)CC1
InChIInChI=1S/C12H16BrN3O2/c13-4-8-18-11-2-6-16(7-3-11)12(17)10-1-5-14-15-9-10/h1,5,9,11H,2-4,6-8H2
InChIKeyMXUYEDWUQORIOG-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.49
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone

[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone (PubChem CID 104672782) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
PubChem CID104672782
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCC(OCCBr)CC1
InChIInChI=1S/C12H16BrN3O2/c13-4-8-18-11-2-6-16(7-3-11)12(17)10-1-5-14-15-9-10/h1,5,9,11H,2-4,6-8H2
InChIKeyMXUYEDWUQORIOG-UHFFFAOYSA-N
XLogP1.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672545
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 82701843
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 82701331
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 82688043
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
CID 82701558
(3-bromopyrrolidin-1-yl)-pyridazin-4-ylmethanone
CID 104672542
[4-(2-bromoethoxy)piperidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561107
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700857
[4-(2-bromoethoxy)piperidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016929
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone (CID 104672782) is [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCC(OCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is MXUYEDWUQORIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-4-8-18-11-2-6-16(7-3-11)12(17)10-1-5-14-15-9-10/h1,5,9,11H,2-4,6-8H2.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone?
[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 314.18 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 104672782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).