2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile

C18H16N2O2 — CID 54425269

IUPAC2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile
SMILESCC1(C)OC(=O)N(c2cccc(CC#N)c2)c2ccccc21
InChIInChI=1S/C18H16N2O2/c1-18(2)15-8-3-4-9-16(15)20(17(21)22-18)14-7-5-6-13(12-14)10-11-19/h3-9,12H,10H2,1-2H3
InChIKeyWDQLDNHGVIWVOK-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.28
Rot. Bonds2

About 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile

2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile (PubChem CID 54425269) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile
PubChem CID54425269
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile
SMILESCC1(C)OC(=O)N(c2cccc(CC#N)c2)c2ccccc21
InChIInChI=1S/C18H16N2O2/c1-18(2)15-8-3-4-9-16(15)20(17(21)22-18)14-7-5-6-13(12-14)10-11-19/h3-9,12H,10H2,1-2H3
InChIKeyWDQLDNHGVIWVOK-UHFFFAOYSA-N
XLogP4.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile (CID 54425269) is 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile is CC1(C)OC(=O)N(c2cccc(CC#N)c2)c2ccccc21.
What is the InChIKey of 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile?
The InChIKey is WDQLDNHGVIWVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-18(2)15-8-3-4-9-16(15)20(17(21)22-18)14-7-5-6-13(12-14)10-11-19/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile?
2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile has a molecular weight of 292.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 54425269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).