6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile

C11H9FN2O2 — CID 175989775

IUPAC6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile
SMILESCC1(C)Oc2c(C#N)cc(F)cc2NC1=O
InChIInChI=1S/C11H9FN2O2/c1-11(2)10(15)14-8-4-7(12)3-6(5-13)9(8)16-11/h3-4H,1-2H3,(H,14,15)
InChIKeyBAILHUCHVQFJPB-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.81
Rot. Bonds

About 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile

6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile (PubChem CID 175989775) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile
PubChem CID175989775
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile
SMILESCC1(C)Oc2c(C#N)cc(F)cc2NC1=O
InChIInChI=1S/C11H9FN2O2/c1-11(2)10(15)14-8-4-7(12)3-6(5-13)9(8)16-11/h3-4H,1-2H3,(H,14,15)
InChIKeyBAILHUCHVQFJPB-UHFFFAOYSA-N
XLogP1.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile (CID 175989775) is 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile is CC1(C)Oc2c(C#N)cc(F)cc2NC1=O.
What is the InChIKey of 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile?
The InChIKey is BAILHUCHVQFJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-11(2)10(15)14-8-4-7(12)3-6(5-13)9(8)16-11/h3-4H,1-2H3,(H,14,15).
What are the key properties of 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile?
6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile has a molecular weight of 220.20 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 175989775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).