3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C7H13BrN2 — CID 19100965

IUPAC3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CCC2(Br)CNCC12
InChIInChI=1S/C7H13BrN2/c1-10-3-2-7(8)5-9-4-6(7)10/h6,9H,2-5H2,1H3
InChIKeyYAMZJRDLMNAVOT-UHFFFAOYSA-N
MW205.10 g/mol
LogP0.43
Rot. Bonds

About 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole

3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 19100965) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID19100965
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC Name3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CCC2(Br)CNCC12
InChIInChI=1S/C7H13BrN2/c1-10-3-2-7(8)5-9-4-6(7)10/h6,9H,2-5H2,1H3
InChIKeyYAMZJRDLMNAVOT-UHFFFAOYSA-N
XLogP0.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.10
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 19100965) is 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1CCC2(Br)CNCC12.
What is the InChIKey of 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is YAMZJRDLMNAVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2/c1-10-3-2-7(8)5-9-4-6(7)10/h6,9H,2-5H2,1H3.
What are the key properties of 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 205.10 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-bromo-1-methyl-2,3,4,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 19100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).