2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

C15H11F3N4O — CID 154826005

IUPAC2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)13-12(7-20-21-14(13)23)22-8-9-3-1-2-4-10(9)11(22)5-6-19/h1-4,7,11,13H,5,8H2
InChIKeyJEJIKIRDCMXRLD-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.47
Rot. Bonds2

About 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 154826005) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID154826005
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)13-12(7-20-21-14(13)23)22-8-9-3-1-2-4-10(9)11(22)5-6-19/h1-4,7,11,13H,5,8H2
InChIKeyJEJIKIRDCMXRLD-UHFFFAOYSA-N
XLogP3.47
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (CID 154826005) is 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is N#CCC1c2ccccc2CN1C1=CN=NC(=O)C1C(F)(F)F.
What is the InChIKey of 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is JEJIKIRDCMXRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)13-12(7-20-21-14(13)23)22-8-9-3-1-2-4-10(9)11(22)5-6-19/h1-4,7,11,13H,5,8H2.
What are the key properties of 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 320.27 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 154826005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).