3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C12H13ClN2O2 — CID 70044554

IUPAC3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(OCCCl)cc2)=NN1
InChIInChI=1S/C12H13ClN2O2/c13-7-8-17-10-3-1-9(2-4-10)11-5-6-12(16)15-14-11/h1-4H,5-8H2,(H,15,16)
InChIKeyKXIPATBNVYIYQE-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.92
Rot. Bonds4

About 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70044554) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70044554
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(OCCCl)cc2)=NN1
InChIInChI=1S/C12H13ClN2O2/c13-7-8-17-10-3-1-9(2-4-10)11-5-6-12(16)15-14-11/h1-4H,5-8H2,(H,15,16)
InChIKeyKXIPATBNVYIYQE-UHFFFAOYSA-N
XLogP1.92
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.92
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-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 70044554) is 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(OCCCl)cc2)=NN1.
What is the InChIKey of 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is KXIPATBNVYIYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-7-8-17-10-3-1-9(2-4-10)11-5-6-12(16)15-14-11/h1-4H,5-8H2,(H,15,16).
What are the key properties of 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 252.70 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70044554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).