3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

C15H11FN2O — CID 116837628

IUPAC3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)NC(c1ccccc1F)CO2
InChIInChI=1S/C15H11FN2O/c16-12-4-2-1-3-11(12)14-9-19-15-6-5-10(8-17)7-13(15)18-14/h1-7,14,18H,9H2
InChIKeyNIWVMLCOTGVSFR-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.24
Rot. Bonds1

About 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile

3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile (PubChem CID 116837628) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
PubChem CID116837628
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)NC(c1ccccc1F)CO2
InChIInChI=1S/C15H11FN2O/c16-12-4-2-1-3-11(12)14-9-19-15-6-5-10(8-17)7-13(15)18-14/h1-7,14,18H,9H2
InChIKeyNIWVMLCOTGVSFR-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile (CID 116837628) is 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile is N#Cc1ccc2c(c1)NC(c1ccccc1F)CO2.
What is the InChIKey of 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
The InChIKey is NIWVMLCOTGVSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O/c16-12-4-2-1-3-11(12)14-9-19-15-6-5-10(8-17)7-13(15)18-14/h1-7,14,18H,9H2.
What are the key properties of 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile?
3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile has a molecular weight of 254.26 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 116837628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).