3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one

C7H9ClN2O — CID 142505711

IUPAC3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(CCl)n[nH]c(=O)c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)7(11)10-9-6(4)3-8/h3H2,1-2H3,(H,10,11)
InChIKeyDILQOIVAOYRINM-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.13
Rot. Bonds1

About 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one

3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 142505711) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID142505711
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(CCl)n[nH]c(=O)c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)7(11)10-9-6(4)3-8/h3H2,1-2H3,(H,10,11)
InChIKeyDILQOIVAOYRINM-UHFFFAOYSA-N
XLogP1.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one (CID 142505711) is 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(CCl)n[nH]c(=O)c1C.
What is the InChIKey of 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is DILQOIVAOYRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-4-5(2)7(11)10-9-6(4)3-8/h3H2,1-2H3,(H,10,11).
What are the key properties of 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one?
3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 172.61 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 142505711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).