3-(tribromomethyl)-1H-pyrrole

C5H4Br3N — CID 86014414

IUPAC3-(tribromomethyl)-1H-pyrrole
SMILESBrC(Br)(Br)c1cc[nH]c1
InChIInChI=1S/C5H4Br3N/c6-5(7,8)4-1-2-9-3-4/h1-3,9H
InChIKeyLBFHOZCQYSBSFH-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.31
Rot. Bonds

About 3-(tribromomethyl)-1H-pyrrole

3-(tribromomethyl)-1H-pyrrole (PubChem CID 86014414) has the molecular formula C5H4Br3N and a molecular weight of 317.81 g/mol. Its IUPAC name is 3-(tribromomethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(tribromomethyl)-1H-pyrrole
PubChem CID86014414
Molecular FormulaC5H4Br3N
Molecular Weight317.81 g/mol
Exact Mass314.79
IUPAC Name3-(tribromomethyl)-1H-pyrrole
SMILESBrC(Br)(Br)c1cc[nH]c1
InChIInChI=1S/C5H4Br3N/c6-5(7,8)4-1-2-9-3-4/h1-3,9H
InChIKeyLBFHOZCQYSBSFH-UHFFFAOYSA-N
XLogP3.31
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-(tribromomethyl)-1H-pyrrole?
The IUPAC name of 3-(tribromomethyl)-1H-pyrrole (CID 86014414) is 3-(tribromomethyl)-1H-pyrrole.
What is the SMILES notation for 3-(tribromomethyl)-1H-pyrrole?
The canonical SMILES for 3-(tribromomethyl)-1H-pyrrole is BrC(Br)(Br)c1cc[nH]c1.
What is the InChIKey of 3-(tribromomethyl)-1H-pyrrole?
The InChIKey is LBFHOZCQYSBSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br3N/c6-5(7,8)4-1-2-9-3-4/h1-3,9H.
What are the key properties of 3-(tribromomethyl)-1H-pyrrole?
3-(tribromomethyl)-1H-pyrrole has a molecular weight of 317.81 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tribromomethyl)-1H-pyrrole is sourced from PubChem (CID 86014414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).