2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

C12H14BrNO2 — CID 117456976

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCC1(c2cc3c(cc2Br)OCO3)CCCN1
InChIInChI=1S/C12H14BrNO2/c1-12(3-2-4-14-12)8-5-10-11(6-9(8)13)16-7-15-10/h5-6,14H,2-4,7H2,1H3
InChIKeyPZCRXEKUYXVPSN-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.78
Rot. Bonds1

About 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (PubChem CID 117456976) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
PubChem CID117456976
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCC1(c2cc3c(cc2Br)OCO3)CCCN1
InChIInChI=1S/C12H14BrNO2/c1-12(3-2-4-14-12)8-5-10-11(6-9(8)13)16-7-15-10/h5-6,14H,2-4,7H2,1H3
InChIKeyPZCRXEKUYXVPSN-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine 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

2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
CID 117351983
2-methyl-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117463453
3-bromo-4-(2-methylpyrrolidin-2-yl)phenol
CID 82623381
2-(2-bromophenyl)-2-methylpyrrolidine
CID 82621906
2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine
CID 117376091
2-methyl-2-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117312549
2-(2-bromo-3-methylphenyl)-2-methylpyrrolidine
CID 117388194
2-(3-bromo-5-fluoro-2-methylphenyl)-2-methylpyrrolidine
CID 117432844
2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423013
2-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpyrrolidine
CID 117456233
2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423010
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117387308

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (CID 117456976) is 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is CC1(c2cc3c(cc2Br)OCO3)CCCN1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The InChIKey is PZCRXEKUYXVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(3-2-4-14-12)8-5-10-11(6-9(8)13)16-7-15-10/h5-6,14H,2-4,7H2,1H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine has a molecular weight of 284.15 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117456976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).