1-(3-bromopropyl)pyrrole

C7H10BrN — CID 557119

IUPAC1-(3-bromopropyl)pyrrole
SMILESBrCCCn1cccc1
InChIInChI=1S/C7H10BrN/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7H2
InChIKeyIXIXPLRTYIMRMC-UHFFFAOYSA-N
MW188.07 g/mol
LogP2.27
Rot. Bonds3

About 1-(3-bromopropyl)pyrrole

1-(3-bromopropyl)pyrrole (PubChem CID 557119) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 1-(3-bromopropyl)pyrrole.

Molecular Properties

Compound Name1-(3-bromopropyl)pyrrole
PubChem CID557119
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name1-(3-bromopropyl)pyrrole
SMILESBrCCCn1cccc1
InChIInChI=1S/C7H10BrN/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7H2
InChIKeyIXIXPLRTYIMRMC-UHFFFAOYSA-N
XLogP2.27
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(3-bromopropyl)pyrrole?
The IUPAC name of 1-(3-bromopropyl)pyrrole (CID 557119) is 1-(3-bromopropyl)pyrrole.
What is the SMILES notation for 1-(3-bromopropyl)pyrrole?
The canonical SMILES for 1-(3-bromopropyl)pyrrole is BrCCCn1cccc1.
What is the InChIKey of 1-(3-bromopropyl)pyrrole?
The InChIKey is IXIXPLRTYIMRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7H2.
What are the key properties of 1-(3-bromopropyl)pyrrole?
1-(3-bromopropyl)pyrrole has a molecular weight of 188.07 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)pyrrole is sourced from PubChem (CID 557119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).