2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

C13H17NO2 — CID 2998792

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESc1cc2c(cc1C1CCCN1)OCCCO2
InChIInChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2
InChIKeySNPSPEIXROBWHN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.27
Rot. Bonds1

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 2998792) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID2998792
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESc1cc2c(cc1C1CCCN1)OCCCO2
InChIInChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2
InChIKeySNPSPEIXROBWHN-UHFFFAOYSA-N
XLogP2.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 2998792) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is c1cc2c(cc1C1CCCN1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is SNPSPEIXROBWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 219.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 2998792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).