3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one

C7H3F3N2O — CID 23533605

IUPAC3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C7H3F3N2O/c1-11-5-2-4(7(8,9)10)3-12-6(5)13/h2-3H,(H,12,13)
InChIKeyPVCFZPIYIFMQEI-UHFFFAOYSA-N
MW188.11 g/mol
LogP1.94
Rot. Bonds

About 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one

3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 23533605) has the molecular formula C7H3F3N2O and a molecular weight of 188.11 g/mol. Its IUPAC name is 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID23533605
Molecular FormulaC7H3F3N2O
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C7H3F3N2O/c1-11-5-2-4(7(8,9)10)3-12-6(5)13/h2-3H,(H,12,13)
InChIKeyPVCFZPIYIFMQEI-UHFFFAOYSA-N
XLogP1.94
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one (CID 23533605) is 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one is [C-]#[N+]c1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is PVCFZPIYIFMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O/c1-11-5-2-4(7(8,9)10)3-12-6(5)13/h2-3H,(H,12,13).
What are the key properties of 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one?
3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 188.11 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 23533605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).