2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile

C17H14N2O3 — CID 31921669

IUPAC2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C17H14N2O3/c18-11-13-5-1-3-7-15(13)22-12-17(20)19-9-10-21-16-8-4-2-6-14(16)19/h1-8H,9-10,12H2
InChIKeyANSFNLFNIRZMHZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.36
Rot. Bonds3

About 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile

2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile (PubChem CID 31921669) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
PubChem CID31921669
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C17H14N2O3/c18-11-13-5-1-3-7-15(13)22-12-17(20)19-9-10-21-16-8-4-2-6-14(16)19/h1-8H,9-10,12H2
InChIKeyANSFNLFNIRZMHZ-UHFFFAOYSA-N
XLogP2.36
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
CID 42918249
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 16578485
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethoxy]benzonitrile
CID 2706735
2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 93044931
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-fluorophenoxy)ethanone
CID 110714320
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
2-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethoxy]benzonitrile
CID 35026256
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
1-[2-(2-cyanophenoxy)acetyl]pyrrolidine-2-carboxamide
CID 43183682
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile (CID 31921669) is 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCOc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is ANSFNLFNIRZMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-11-13-5-1-3-7-15(13)22-12-17(20)19-9-10-21-16-8-4-2-6-14(16)19/h1-8H,9-10,12H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile?
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 31921669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).