2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile

C14H9F3N4O — CID 146219114

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile
SMILESN#Cc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,5H,6-7H2,(H,20,22)
InChIKeyFSSFCJMZPSAAJR-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.18
Rot. Bonds1

About 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile

2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile (PubChem CID 146219114) has the molecular formula C14H9F3N4O and a molecular weight of 306.25 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile
PubChem CID146219114
Molecular FormulaC14H9F3N4O
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile
SMILESN#Cc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,5H,6-7H2,(H,20,22)
InChIKeyFSSFCJMZPSAAJR-UHFFFAOYSA-N
XLogP2.18
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile (CID 146219114) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile is N#Cc1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
The InChIKey is FSSFCJMZPSAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O/c15-14(16,17)12-11(5-19-20-13(12)22)21-6-9-3-1-2-8(4-18)10(9)7-21/h1-3,5H,6-7H2,(H,20,22).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile has a molecular weight of 306.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindole-4-carbonitrile is sourced from PubChem (CID 146219114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).