2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C12H11Cl2N3O2 — CID 63271123

IUPAC2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2nc(Cl)ccc2Cl)[nH]c1=O
InChIInChI=1S/C12H11Cl2N3O2/c1-6-7(2)12(19)17(16-11(6)18)5-9-8(13)3-4-10(14)15-9/h3-4H,5H2,1-2H3,(H,16,18)
InChIKeyUJFXQRWNMXKWGR-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.90
Rot. Bonds2

About 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 63271123) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID63271123
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2nc(Cl)ccc2Cl)[nH]c1=O
InChIInChI=1S/C12H11Cl2N3O2/c1-6-7(2)12(19)17(16-11(6)18)5-9-8(13)3-4-10(14)15-9/h3-4H,5H2,1-2H3,(H,16,18)
InChIKeyUJFXQRWNMXKWGR-UHFFFAOYSA-N
XLogP1.90
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 63271123) is 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(Cc2nc(Cl)ccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is UJFXQRWNMXKWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-6-7(2)12(19)17(16-11(6)18)5-9-8(13)3-4-10(14)15-9/h3-4H,5H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 300.15 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-2-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63271123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).