4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile

C12H9FN2O — CID 143149759

IUPAC4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile
SMILESCC1=CN=C(c2cc(F)ccc2C#N)CO1
InChIInChI=1S/C12H9FN2O/c1-8-6-15-12(7-16-8)11-4-10(13)3-2-9(11)5-14/h2-4,6H,7H2,1H3
InChIKeyVPCBDKTZPDQRCE-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.38
Rot. Bonds1

About 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile

4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile (PubChem CID 143149759) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile
PubChem CID143149759
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile
SMILESCC1=CN=C(c2cc(F)ccc2C#N)CO1
InChIInChI=1S/C12H9FN2O/c1-8-6-15-12(7-16-8)11-4-10(13)3-2-9(11)5-14/h2-4,6H,7H2,1H3
InChIKeyVPCBDKTZPDQRCE-UHFFFAOYSA-N
XLogP2.38
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile?
The IUPAC name of 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile (CID 143149759) is 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile is CC1=CN=C(c2cc(F)ccc2C#N)CO1.
What is the InChIKey of 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile?
The InChIKey is VPCBDKTZPDQRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c1-8-6-15-12(7-16-8)11-4-10(13)3-2-9(11)5-14/h2-4,6H,7H2,1H3.
What are the key properties of 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile?
4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile has a molecular weight of 216.21 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(6-methyl-2H-1,4-oxazin-3-yl)benzonitrile is sourced from PubChem (CID 143149759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).