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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Related Compounds

3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]pyrrolidine
CID 116870863
methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 126481995
3-[1-(3-bromophenyl)cyclopropyl]pyrrolidine
CID 83913423
3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine
CID 115062957
3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine
CID 117365379
5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 15700682
3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
CID 117497145
(2S,3R)-6-bromo-2,3-dichloro-2,3-difluoro-1,4-benzodioxine
CID 97109380
3-(5-bromo-2-methylphenyl)pyrrolidine
CID 82388123
7-bromo-10a-methyl-3,4,4a,5-tetrahydro-1H-pyrano[3,4-b]chromene
CID 77323991
(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104947179
4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)piperidine
CID 117470326

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).