3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one

C11H16ClN3O — CID 19748218

IUPAC3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(N2CCC(CCCl)CC2)n[nH]1
InChIInChI=1S/C11H16ClN3O/c12-6-3-9-4-7-15(8-5-9)10-1-2-11(16)14-13-10/h1-2,9H,3-8H2,(H,14,16)
InChIKeySCDNSKVYZDVDKD-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.62
Rot. Bonds3

About 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one

3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one (PubChem CID 19748218) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one
PubChem CID19748218
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(N2CCC(CCCl)CC2)n[nH]1
InChIInChI=1S/C11H16ClN3O/c12-6-3-9-4-7-15(8-5-9)10-1-2-11(16)14-13-10/h1-2,9H,3-8H2,(H,14,16)
InChIKeySCDNSKVYZDVDKD-UHFFFAOYSA-N
XLogP1.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one (CID 19748218) is 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one is O=c1ccc(N2CCC(CCCl)CC2)n[nH]1.
What is the InChIKey of 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is SCDNSKVYZDVDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c12-6-3-9-4-7-15(8-5-9)10-1-2-11(16)14-13-10/h1-2,9H,3-8H2,(H,14,16).
What are the key properties of 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one?
3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 241.72 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethyl)piperidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 19748218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).