3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile

C8H4F3N3O — CID 169483977

IUPAC3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile
SMILESN#CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H4F3N3O/c9-8(10,11)6-5(2-1-3-12)7(15)14-4-13-6/h1-2,4H,(H,13,14,15)
InChIKeyMMYKZSTXOSAMEJ-UHFFFAOYSA-N
MW215.13 g/mol
LogP1.33
Rot. Bonds1

About 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile (PubChem CID 169483977) has the molecular formula C8H4F3N3O and a molecular weight of 215.13 g/mol. Its IUPAC name is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile
PubChem CID169483977
Molecular FormulaC8H4F3N3O
Molecular Weight215.13 g/mol
Exact Mass215.03
IUPAC Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile
SMILESN#CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H4F3N3O/c9-8(10,11)6-5(2-1-3-12)7(15)14-4-13-6/h1-2,4H,(H,13,14,15)
InChIKeyMMYKZSTXOSAMEJ-UHFFFAOYSA-N
XLogP1.33
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile?
The IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile (CID 169483977) is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile?
The canonical SMILES for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile is N#CC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile?
The InChIKey is MMYKZSTXOSAMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O/c9-8(10,11)6-5(2-1-3-12)7(15)14-4-13-6/h1-2,4H,(H,13,14,15).
What are the key properties of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile?
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile has a molecular weight of 215.13 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 169483977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).