2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile

C18H16N2O2 — CID 23509611

IUPAC2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile
SMILESCC1(C)OC(=O)Nc2ccc(-c3ccccc3CC#N)cc21
InChIInChI=1S/C18H16N2O2/c1-18(2)15-11-13(7-8-16(15)20-17(21)22-18)14-6-4-3-5-12(14)9-10-19/h3-8,11H,9H2,1-2H3,(H,20,21)
InChIKeyAJDVWADIJRNVOJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.22
Rot. Bonds2

About 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile

2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile (PubChem CID 23509611) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile
PubChem CID23509611
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile
SMILESCC1(C)OC(=O)Nc2ccc(-c3ccccc3CC#N)cc21
InChIInChI=1S/C18H16N2O2/c1-18(2)15-11-13(7-8-16(15)20-17(21)22-18)14-6-4-3-5-12(14)9-10-19/h3-8,11H,9H2,1-2H3,(H,20,21)
InChIKeyAJDVWADIJRNVOJ-UHFFFAOYSA-N
XLogP4.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyclopropylethynyl)-6-isopropyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 475386
4-(2-cyclopropylethynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 475398
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 9839078
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9904865
3-Fluoro-5-(2,4,4-trimethyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 23435578
6-(3-Fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9795451
6-(4-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9795931
3-(4,4-Dimethyl-2-oxo-2,4-dihydro-1H-benzo[D][1,3]oxazin-6-YL)benzonitrile
CID 9814216
6-(3-Methoxyphenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9814351
3-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9839134
6-(3-Chloro-5-fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9839495
6-(2-Chlorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9860721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile (CID 23509611) is 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile is CC1(C)OC(=O)Nc2ccc(-c3ccccc3CC#N)cc21.
What is the InChIKey of 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile?
The InChIKey is AJDVWADIJRNVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-18(2)15-11-13(7-8-16(15)20-17(21)22-18)14-6-4-3-5-12(14)9-10-19/h3-8,11H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile?
2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile has a molecular weight of 292.34 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)phenyl]acetonitrile is sourced from PubChem (CID 23509611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).