2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine

C13H16ClNO2 — CID 117387306

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine
SMILESCC1(c2ccc3c(c2Cl)OCCO3)CCCN1
InChIInChI=1S/C13H16ClNO2/c1-13(5-2-6-15-13)9-3-4-10-12(11(9)14)17-8-7-16-10/h3-4,15H,2,5-8H2,1H3
InChIKeyPNNNRVIUWWLPFU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.71
Rot. Bonds1

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine (PubChem CID 117387306) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine
PubChem CID117387306
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine
SMILESCC1(c2ccc3c(c2Cl)OCCO3)CCCN1
InChIInChI=1S/C13H16ClNO2/c1-13(5-2-6-15-13)9-3-4-10-12(11(9)14)17-8-7-16-10/h3-4,15H,2,5-8H2,1H3
InChIKeyPNNNRVIUWWLPFU-UHFFFAOYSA-N
XLogP2.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine (CID 117387306) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine is CC1(c2ccc3c(c2Cl)OCCO3)CCCN1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine?
The InChIKey is PNNNRVIUWWLPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(5-2-6-15-13)9-3-4-10-12(11(9)14)17-8-7-16-10/h3-4,15H,2,5-8H2,1H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine has a molecular weight of 253.73 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117387306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).