6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one

C14H15ClN2O2 — CID 53363621

IUPAC6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2ccc(OCCCCl)cc2)ccc1=O
InChIInChI=1S/C14H15ClN2O2/c1-17-14(18)8-7-13(16-17)11-3-5-12(6-4-11)19-10-2-9-15/h3-8H,2,9-10H2,1H3
InChIKeyDXNABBUGIODRQI-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.45
Rot. Bonds5

About 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one

6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one (PubChem CID 53363621) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one
PubChem CID53363621
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2ccc(OCCCCl)cc2)ccc1=O
InChIInChI=1S/C14H15ClN2O2/c1-17-14(18)8-7-13(16-17)11-3-5-12(6-4-11)19-10-2-9-15/h3-8H,2,9-10H2,1H3
InChIKeyDXNABBUGIODRQI-UHFFFAOYSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one (CID 53363621) is 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one is Cn1nc(-c2ccc(OCCCCl)cc2)ccc1=O.
What is the InChIKey of 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one?
The InChIKey is DXNABBUGIODRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-17-14(18)8-7-13(16-17)11-3-5-12(6-4-11)19-10-2-9-15/h3-8H,2,9-10H2,1H3.
What are the key properties of 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one?
6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one has a molecular weight of 278.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloropropoxy)phenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 53363621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).