6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C15H9F3N2O3 — CID 91872129

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCCO3)[nH]c1=O
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)10-6-11(20-14(21)9(10)7-19)8-1-2-12-13(5-8)23-4-3-22-12/h1-2,5-6H,3-4H2,(H,20,21)
InChIKeyCNIRHTPZMAQORU-UHFFFAOYSA-N
MW322.24 g/mol
LogP2.70
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 91872129) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID91872129
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCCO3)[nH]c1=O
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)10-6-11(20-14(21)9(10)7-19)8-1-2-12-13(5-8)23-4-3-22-12/h1-2,5-6H,3-4H2,(H,20,21)
InChIKeyCNIRHTPZMAQORU-UHFFFAOYSA-N
XLogP2.70
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 91872129) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCCO3)[nH]c1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is CNIRHTPZMAQORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c16-15(17,18)10-6-11(20-14(21)9(10)7-19)8-1-2-12-13(5-8)23-4-3-22-12/h1-2,5-6H,3-4H2,(H,20,21).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 322.24 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 91872129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).