3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine

C12H14BrNO2 — CID 115062858

IUPAC3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine
SMILESCC1(C2CCNC2)Oc2ccc(Br)cc2O1
InChIInChI=1S/C12H14BrNO2/c1-12(8-4-5-14-7-8)15-10-3-2-9(13)6-11(10)16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyMCLQQZFMCSIJEB-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.55
Rot. Bonds1

About 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine

3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine (PubChem CID 115062858) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine
PubChem CID115062858
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine
SMILESCC1(C2CCNC2)Oc2ccc(Br)cc2O1
InChIInChI=1S/C12H14BrNO2/c1-12(8-4-5-14-7-8)15-10-3-2-9(13)6-11(10)16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyMCLQQZFMCSIJEB-UHFFFAOYSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine?
The IUPAC name of 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine (CID 115062858) is 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine.
What is the SMILES notation for 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine?
The canonical SMILES for 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine is CC1(C2CCNC2)Oc2ccc(Br)cc2O1.
What is the InChIKey of 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine?
The InChIKey is MCLQQZFMCSIJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(8-4-5-14-7-8)15-10-3-2-9(13)6-11(10)16-12/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine?
3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine has a molecular weight of 284.15 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine is sourced from PubChem (CID 115062858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).