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

C9H9IN6O — CID 168657877

IUPAC4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(I)nn2)C1
InChIInChI=1S/C9H9IN6O/c10-7-1-2-8(14-13-7)16-5-6(3-9(16)17)4-12-15-11/h1-2,6H,3-5H2
InChIKeyXDRGKOJEERRMPX-UHFFFAOYSA-N
MW344.12 g/mol
LogP1.74
Rot. Bonds3

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

4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one (PubChem CID 168657877) has the molecular formula C9H9IN6O and a molecular weight of 344.12 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one
PubChem CID168657877
Molecular FormulaC9H9IN6O
Molecular Weight344.12 g/mol
Exact Mass343.99
IUPAC Name4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(I)nn2)C1
InChIInChI=1S/C9H9IN6O/c10-7-1-2-8(14-13-7)16-5-6(3-9(16)17)4-12-15-11/h1-2,6H,3-5H2
InChIKeyXDRGKOJEERRMPX-UHFFFAOYSA-N
XLogP1.74
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 51.74
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-one
CID 168656926
4-hydroxy-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one
CID 168703466
4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168657860
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168658371
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one (CID 168657877) is 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(I)nn2)C1.
What is the InChIKey of 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one?
The InChIKey is XDRGKOJEERRMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN6O/c10-7-1-2-8(14-13-7)16-5-6(3-9(16)17)4-12-15-11/h1-2,6H,3-5H2.
What are the key properties of 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one has a molecular weight of 344.12 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(6-iodopyridazin-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 168657877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).