3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

C12H11FN2O2 — CID 82142905

IUPAC3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1Oc2ccc(F)cc2N(CCC#N)C1=O
InChIInChI=1S/C12H11FN2O2/c1-8-12(16)15(6-2-5-14)10-7-9(13)3-4-11(10)17-8/h3-4,7-8H,2,6H2,1H3
InChIKeyWTVOFPLNSWGPSQ-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.85
Rot. Bonds2

About 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 82142905) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID82142905
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1Oc2ccc(F)cc2N(CCC#N)C1=O
InChIInChI=1S/C12H11FN2O2/c1-8-12(16)15(6-2-5-14)10-7-9(13)3-4-11(10)17-8/h3-4,7-8H,2,6H2,1H3
InChIKeyWTVOFPLNSWGPSQ-UHFFFAOYSA-N
XLogP1.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CID 82142905) is 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is CC1Oc2ccc(F)cc2N(CCC#N)C1=O.
What is the InChIKey of 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is WTVOFPLNSWGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8-12(16)15(6-2-5-14)10-7-9(13)3-4-11(10)17-8/h3-4,7-8H,2,6H2,1H3.
What are the key properties of 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 234.23 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 82142905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).