3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine

C12H14BrNO2 — CID 117456993

IUPAC3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
SMILESCc1c(C2CCNC2)cc(Br)c2c1OCO2
InChIInChI=1S/C12H14BrNO2/c1-7-9(8-2-3-14-5-8)4-10(13)12-11(7)15-6-16-12/h4,8,14H,2-3,5-6H2,1H3
InChIKeyILGFTSLBMOBHKW-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.56
Rot. Bonds1

About 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine

3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine (PubChem CID 117456993) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine.

Molecular Properties

Compound Name3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
PubChem CID117456993
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
SMILESCc1c(C2CCNC2)cc(Br)c2c1OCO2
InChIInChI=1S/C12H14BrNO2/c1-7-9(8-2-3-14-5-8)4-10(13)12-11(7)15-6-16-12/h4,8,14H,2-3,5-6H2,1H3
InChIKeyILGFTSLBMOBHKW-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387256
3-(7-bromo-1,3-benzodioxol-4-yl)piperidine
CID 117456883
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692
3-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387252
3-(5-bromo-2-methylphenyl)pyrrolidine
CID 82388123
3-(3-fluoro-2,5-dimethylphenyl)pyrrolidine
CID 84772855
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117480070
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 117457157

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine?
The IUPAC name of 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine (CID 117456993) is 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine.
What is the SMILES notation for 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine?
The canonical SMILES for 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine is Cc1c(C2CCNC2)cc(Br)c2c1OCO2.
What is the InChIKey of 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine?
The InChIKey is ILGFTSLBMOBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-9(8-2-3-14-5-8)4-10(13)12-11(7)15-6-16-12/h4,8,14H,2-3,5-6H2,1H3.
What are the key properties of 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine?
3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine has a molecular weight of 284.15 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine is sourced from PubChem (CID 117456993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).