3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde

C12H12F2N4O3 — CID 161348145

IUPAC3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde
SMILESCOc1ccc(C(F)F)nn1.COc1ccc(C=O)nn1
InChIInChI=1S/C6H6F2N2O.C6H6N2O2/c1-11-5-3-2-4(6(7)8)9-10-5;1-10-6-3-2-5(4-9)7-8-6/h2-3,6H,1H3;2-4H,1H3
InChIKeyVNORKANDAFGCRV-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.72
Rot. Bonds4

About 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde

3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde (PubChem CID 161348145) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde
PubChem CID161348145
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde
SMILESCOc1ccc(C(F)F)nn1.COc1ccc(C=O)nn1
InChIInChI=1S/C6H6F2N2O.C6H6N2O2/c1-11-5-3-2-4(6(7)8)9-10-5;1-10-6-3-2-5(4-9)7-8-6/h2-3,6H,1H3;2-4H,1H3
InChIKeyVNORKANDAFGCRV-UHFFFAOYSA-N
XLogP1.72
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde (CID 161348145) is 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde is COc1ccc(C(F)F)nn1.COc1ccc(C=O)nn1.
What is the InChIKey of 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde?
The InChIKey is VNORKANDAFGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O.C6H6N2O2/c1-11-5-3-2-4(6(7)8)9-10-5;1-10-6-3-2-5(4-9)7-8-6/h2-3,6H,1H3;2-4H,1H3.
What are the key properties of 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde?
3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde has a molecular weight of 298.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-methoxypyridazine;6-methoxypyridazine-3-carbaldehyde is sourced from PubChem (CID 161348145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).