4-bromo-2-ethenyl-3H-pyrrole

C6H6BrN — CID 159112743

IUPAC4-bromo-2-ethenyl-3H-pyrrole
SMILESC=CC1=NC=C(Br)C1
InChIInChI=1S/C6H6BrN/c1-2-6-3-5(7)4-8-6/h2,4H,1,3H2
InChIKeyMRTCCYMXJKYDGQ-UHFFFAOYSA-N
MW172.03 g/mol
LogP2.25
Rot. Bonds1

About 4-bromo-2-ethenyl-3H-pyrrole

4-bromo-2-ethenyl-3H-pyrrole (PubChem CID 159112743) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 4-bromo-2-ethenyl-3H-pyrrole.

Molecular Properties

Compound Name4-bromo-2-ethenyl-3H-pyrrole
PubChem CID159112743
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name4-bromo-2-ethenyl-3H-pyrrole
SMILESC=CC1=NC=C(Br)C1
InChIInChI=1S/C6H6BrN/c1-2-6-3-5(7)4-8-6/h2,4H,1,3H2
InChIKeyMRTCCYMXJKYDGQ-UHFFFAOYSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethenyl-3H-pyrrole?
The IUPAC name of 4-bromo-2-ethenyl-3H-pyrrole (CID 159112743) is 4-bromo-2-ethenyl-3H-pyrrole.
What is the SMILES notation for 4-bromo-2-ethenyl-3H-pyrrole?
The canonical SMILES for 4-bromo-2-ethenyl-3H-pyrrole is C=CC1=NC=C(Br)C1.
What is the InChIKey of 4-bromo-2-ethenyl-3H-pyrrole?
The InChIKey is MRTCCYMXJKYDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c1-2-6-3-5(7)4-8-6/h2,4H,1,3H2.
What are the key properties of 4-bromo-2-ethenyl-3H-pyrrole?
4-bromo-2-ethenyl-3H-pyrrole has a molecular weight of 172.03 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethenyl-3H-pyrrole is sourced from PubChem (CID 159112743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).