4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one

C9H8Cl2N6O — CID 168658292

IUPAC4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(Cl)nnc2Cl)C1
InChIInChI=1S/C9H8Cl2N6O/c10-7-2-6(9(11)15-14-7)17-4-5(1-8(17)18)3-13-16-12/h2,5H,1,3-4H2
InChIKeyZCUKQQBYILNXCD-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.45
Rot. Bonds3

About 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one (PubChem CID 168658292) has the molecular formula C9H8Cl2N6O and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
PubChem CID168658292
Molecular FormulaC9H8Cl2N6O
Molecular Weight287.11 g/mol
Exact Mass286.01
IUPAC Name4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(Cl)nnc2Cl)C1
InChIInChI=1S/C9H8Cl2N6O/c10-7-2-6(9(11)15-14-7)17-4-5(1-8(17)18)3-13-16-12/h2,5H,1,3-4H2
InChIKeyZCUKQQBYILNXCD-UHFFFAOYSA-N
XLogP2.45
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3,6-Dichloro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridazine
CID 165128879
[1-(3,6-Dichloropyridazin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677555
1-(3,6-Dichloropyridazin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715959
3,6-Dichloro-4-pyrrolidin-1-ylpyridazine
CID 12449298
1-(1-(3,6-Dichloropyridazin-4-yl)piperidin-4-yl)ethanone
CID 58547957
1-[(3R)-4-(3,6-dichloropyridazin-4-yl)-3-methylpiperazin-1-yl]ethanone
CID 167436974
N-(3,6-dichloropyridazin-4-yl)-N-ethylacetamide
CID 174610331
1-(3,6-Dichloropyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 81763290
1-(3,6-Dichloropyridazin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 81763472
3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridazin-4-amine
CID 81764089
4-[(3,6-Dichloropyridazin-4-yl)amino]butanamide
CID 81764104
N-[2-[(3,6-dichloropyridazin-4-yl)amino]ethyl]acetamide
CID 81764220

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one (CID 168658292) is 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2cc(Cl)nnc2Cl)C1.
What is the InChIKey of 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
The InChIKey is ZCUKQQBYILNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N6O/c10-7-2-6(9(11)15-14-7)17-4-5(1-8(17)18)3-13-16-12/h2,5H,1,3-4H2.
What are the key properties of 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one has a molecular weight of 287.11 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168658292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).