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

C9H8BrCl2N3O — CID 168506045

IUPAC4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)nnc1Cl
InChIInChI=1S/C9H8BrCl2N3O/c10-3-5-1-8(16)15(4-5)6-2-7(11)13-14-9(6)12/h2,5H,1,3-4H2
InChIKeyBKCOOEAPAXPWRC-UHFFFAOYSA-N
MW324.99 g/mol
LogP2.53
Rot. Bonds2

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

4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one (PubChem CID 168506045) has the molecular formula C9H8BrCl2N3O and a molecular weight of 324.99 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
PubChem CID168506045
Molecular FormulaC9H8BrCl2N3O
Molecular Weight324.99 g/mol
Exact Mass322.92
IUPAC Name4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)nnc1Cl
InChIInChI=1S/C9H8BrCl2N3O/c10-3-5-1-8(16)15(4-5)6-2-7(11)13-14-9(6)12/h2,5H,1,3-4H2
InChIKeyBKCOOEAPAXPWRC-UHFFFAOYSA-N
XLogP2.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.99
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one (CID 168506045) is 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(Cl)nnc1Cl.
What is the InChIKey of 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
The InChIKey is BKCOOEAPAXPWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2N3O/c10-3-5-1-8(16)15(4-5)6-2-7(11)13-14-9(6)12/h2,5H,1,3-4H2.
What are the key properties of 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one has a molecular weight of 324.99 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).