ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate

C9H11F3N2O3 — CID 67150852

IUPACethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate
SMILESCCOC(=O)C1=NN(CC(F)(F)F)C(=O)CC1
InChIInChI=1S/C9H11F3N2O3/c1-2-17-8(16)6-3-4-7(15)14(13-6)5-9(10,11)12/h2-5H2,1H3
InChIKeyKVAUBBXRFPRMLG-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.09
Rot. Bonds3

About ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate

ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate (PubChem CID 67150852) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate
PubChem CID67150852
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate
SMILESCCOC(=O)C1=NN(CC(F)(F)F)C(=O)CC1
InChIInChI=1S/C9H11F3N2O3/c1-2-17-8(16)6-3-4-7(15)14(13-6)5-9(10,11)12/h2-5H2,1H3
InChIKeyKVAUBBXRFPRMLG-UHFFFAOYSA-N
XLogP1.09
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate (CID 67150852) is ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate is CCOC(=O)C1=NN(CC(F)(F)F)C(=O)CC1.
What is the InChIKey of ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is KVAUBBXRFPRMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-2-17-8(16)6-3-4-7(15)14(13-6)5-9(10,11)12/h2-5H2,1H3.
What are the key properties of ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate?
ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 67150852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).