4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one

C14H16ClN3O — CID 82447474

IUPAC4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one
SMILESCC(C)Cn1nc(-c2ccccn2)cc(CCl)c1=O
InChIInChI=1S/C14H16ClN3O/c1-10(2)9-18-14(19)11(8-15)7-13(17-18)12-5-3-4-6-16-12/h3-7,10H,8-9H2,1-2H3
InChIKeyCNJQPYYIPUVXCY-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.70
Rot. Bonds4

About 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one

4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one (PubChem CID 82447474) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one
PubChem CID82447474
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one
SMILESCC(C)Cn1nc(-c2ccccn2)cc(CCl)c1=O
InChIInChI=1S/C14H16ClN3O/c1-10(2)9-18-14(19)11(8-15)7-13(17-18)12-5-3-4-6-16-12/h3-7,10H,8-9H2,1-2H3
InChIKeyCNJQPYYIPUVXCY-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one?
The IUPAC name of 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one (CID 82447474) is 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one.
What is the SMILES notation for 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one?
The canonical SMILES for 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one is CC(C)Cn1nc(-c2ccccn2)cc(CCl)c1=O.
What is the InChIKey of 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one?
The InChIKey is CNJQPYYIPUVXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10(2)9-18-14(19)11(8-15)7-13(17-18)12-5-3-4-6-16-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one?
4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one has a molecular weight of 277.75 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-methylpropyl)-6-pyridin-2-ylpyridazin-3-one is sourced from PubChem (CID 82447474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).