4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole

C7H9BrClN — CID 142362730

IUPAC4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole
SMILESCCc1[nH]cc(Br)c1CCl
InChIInChI=1S/C7H9BrClN/c1-2-7-5(3-9)6(8)4-10-7/h4,10H,2-3H2,1H3
InChIKeyWOCJTFUVOXVSGP-UHFFFAOYSA-N
MW222.51 g/mol
LogP3.08
Rot. Bonds2

About 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole

4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole (PubChem CID 142362730) has the molecular formula C7H9BrClN and a molecular weight of 222.51 g/mol. Its IUPAC name is 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole.

Molecular Properties

Compound Name4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole
PubChem CID142362730
Molecular FormulaC7H9BrClN
Molecular Weight222.51 g/mol
Exact Mass220.96
IUPAC Name4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole
SMILESCCc1[nH]cc(Br)c1CCl
InChIInChI=1S/C7H9BrClN/c1-2-7-5(3-9)6(8)4-10-7/h4,10H,2-3H2,1H3
InChIKeyWOCJTFUVOXVSGP-UHFFFAOYSA-N
XLogP3.08
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-3-(1-chloroethenyl)-2-methyl-1H-pyrrole
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methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole?
The IUPAC name of 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole (CID 142362730) is 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole.
What is the SMILES notation for 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole?
The canonical SMILES for 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole is CCc1[nH]cc(Br)c1CCl.
What is the InChIKey of 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole?
The InChIKey is WOCJTFUVOXVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClN/c1-2-7-5(3-9)6(8)4-10-7/h4,10H,2-3H2,1H3.
What are the key properties of 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole?
4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole has a molecular weight of 222.51 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(chloromethyl)-2-ethyl-1H-pyrrole is sourced from PubChem (CID 142362730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).