3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile

C13H14N2O3 — CID 43289222

IUPAC3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCOC2=O)c1
InChIInChI=1S/C13H14N2O3/c14-10-11-3-1-4-12(9-11)17-7-2-5-15-6-8-18-13(15)16/h1,3-4,9H,2,5-8H2
InChIKeyBFTUXEPBHXTSHA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.78
Rot. Bonds5

About 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile

3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile (PubChem CID 43289222) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
PubChem CID43289222
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCOC2=O)c1
InChIInChI=1S/C13H14N2O3/c14-10-11-3-1-4-12(9-11)17-7-2-5-15-6-8-18-13(15)16/h1,3-4,9H,2,5-8H2
InChIKeyBFTUXEPBHXTSHA-UHFFFAOYSA-N
XLogP1.78
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-aminophenoxy)propyl]-1,3-oxazolidin-2-one
CID 43365793
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
CID 79468674
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
3-ethoxy-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]benzonitrile
CID 47160324
3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 134018813
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile (CID 43289222) is 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCOC2=O)c1.
What is the InChIKey of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile?
The InChIKey is BFTUXEPBHXTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-10-11-3-1-4-12(9-11)17-7-2-5-15-6-8-18-13(15)16/h1,3-4,9H,2,5-8H2.
What are the key properties of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile?
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 43289222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).