2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile

C15H18N2O2 — CID 47014860

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
SMILESN#CCN1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H18N2O2/c16-6-8-17-7-1-3-13(17)12-4-5-14-15(11-12)19-10-2-9-18-14/h4-5,11,13H,1-3,7-10H2
InChIKeySSKUFIAZQXLRDI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.51
Rot. Bonds2

About 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile (PubChem CID 47014860) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
PubChem CID47014860
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
SMILESN#CCN1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H18N2O2/c16-6-8-17-7-1-3-13(17)12-4-5-14-15(11-12)19-10-2-9-18-14/h4-5,11,13H,1-3,7-10H2
InChIKeySSKUFIAZQXLRDI-UHFFFAOYSA-N
XLogP2.51
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butanenitrile
CID 94468427
N-(1-cyanocyclohexyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403043
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 39996942
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile (CID 47014860) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile is N#CCN1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile?
The InChIKey is SSKUFIAZQXLRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-6-8-17-7-1-3-13(17)12-4-5-14-15(11-12)19-10-2-9-18-14/h4-5,11,13H,1-3,7-10H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 47014860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).