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

C12H10F2N2O2 — CID 116840759

IUPAC3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESCC1Oc2ccc(C(F)(F)CC#N)cc2NC1=O
InChIInChI=1S/C12H10F2N2O2/c1-7-11(17)16-9-6-8(2-3-10(9)18-7)12(13,14)4-5-15/h2-3,6-7H,4H2,1H3,(H,16,17)
InChIKeyPVCZYFGVNLHBKD-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.41
Rot. Bonds2

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

3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (PubChem CID 116840759) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
PubChem CID116840759
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESCC1Oc2ccc(C(F)(F)CC#N)cc2NC1=O
InChIInChI=1S/C12H10F2N2O2/c1-7-11(17)16-9-6-8(2-3-10(9)18-7)12(13,14)4-5-15/h2-3,6-7H,4H2,1H3,(H,16,17)
InChIKeyPVCZYFGVNLHBKD-UHFFFAOYSA-N
XLogP2.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116838571
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82486288
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116940419
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The IUPAC name of 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (CID 116840759) is 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.
What is the SMILES notation for 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The canonical SMILES for 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is CC1Oc2ccc(C(F)(F)CC#N)cc2NC1=O.
What is the InChIKey of 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The InChIKey is PVCZYFGVNLHBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-7-11(17)16-9-6-8(2-3-10(9)18-7)12(13,14)4-5-15/h2-3,6-7H,4H2,1H3,(H,16,17).
What are the key properties of 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile has a molecular weight of 252.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is sourced from PubChem (CID 116840759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).