2-bromo-1-methyl-2,3-dihydropyrrole

C5H8BrN — CID 123139844

IUPAC2-bromo-1-methyl-2,3-dihydropyrrole
SMILESCN1C=CCC1Br
InChIInChI=1S/C5H8BrN/c1-7-4-2-3-5(7)6/h2,4-5H,3H2,1H3
InChIKeyRXMMOAYQOMALNO-UHFFFAOYSA-N
MW162.03 g/mol
LogP1.56
Rot. Bonds

About 2-bromo-1-methyl-2,3-dihydropyrrole

2-bromo-1-methyl-2,3-dihydropyrrole (PubChem CID 123139844) has the molecular formula C5H8BrN and a molecular weight of 162.03 g/mol. Its IUPAC name is 2-bromo-1-methyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name2-bromo-1-methyl-2,3-dihydropyrrole
PubChem CID123139844
Molecular FormulaC5H8BrN
Molecular Weight162.03 g/mol
Exact Mass160.98
IUPAC Name2-bromo-1-methyl-2,3-dihydropyrrole
SMILESCN1C=CCC1Br
InChIInChI=1S/C5H8BrN/c1-7-4-2-3-5(7)6/h2,4-5H,3H2,1H3
InChIKeyRXMMOAYQOMALNO-UHFFFAOYSA-N
XLogP1.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.03
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-2,3-dihydropyrrole?
The IUPAC name of 2-bromo-1-methyl-2,3-dihydropyrrole (CID 123139844) is 2-bromo-1-methyl-2,3-dihydropyrrole.
What is the SMILES notation for 2-bromo-1-methyl-2,3-dihydropyrrole?
The canonical SMILES for 2-bromo-1-methyl-2,3-dihydropyrrole is CN1C=CCC1Br.
What is the InChIKey of 2-bromo-1-methyl-2,3-dihydropyrrole?
The InChIKey is RXMMOAYQOMALNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN/c1-7-4-2-3-5(7)6/h2,4-5H,3H2,1H3.
What are the key properties of 2-bromo-1-methyl-2,3-dihydropyrrole?
2-bromo-1-methyl-2,3-dihydropyrrole has a molecular weight of 162.03 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-2,3-dihydropyrrole is sourced from PubChem (CID 123139844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).