3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile

C9H9FN2O2 — CID 170632401

IUPAC3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile
SMILESCC(C#N)CC1=CC(F)C(=O)NC1=O
InChIInChI=1S/C9H9FN2O2/c1-5(4-11)2-6-3-7(10)9(14)12-8(6)13/h3,5,7H,2H2,1H3,(H,12,13,14)
InChIKeyJQVSKBNYNKEOIE-UHFFFAOYSA-N
MW196.18 g/mol
LogP0.46
Rot. Bonds2

About 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile

3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile (PubChem CID 170632401) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile
PubChem CID170632401
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile
SMILESCC(C#N)CC1=CC(F)C(=O)NC1=O
InChIInChI=1S/C9H9FN2O2/c1-5(4-11)2-6-3-7(10)9(14)12-8(6)13/h3,5,7H,2H2,1H3,(H,12,13,14)
InChIKeyJQVSKBNYNKEOIE-UHFFFAOYSA-N
XLogP0.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile (CID 170632401) is 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile is CC(C#N)CC1=CC(F)C(=O)NC1=O.
What is the InChIKey of 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile?
The InChIKey is JQVSKBNYNKEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c1-5(4-11)2-6-3-7(10)9(14)12-8(6)13/h3,5,7H,2H2,1H3,(H,12,13,14).
What are the key properties of 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile?
3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile has a molecular weight of 196.18 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)-2-methylpropanenitrile is sourced from PubChem (CID 170632401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).