1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone

C9H12BrNO — CID 157257477

IUPAC1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone
SMILESCCc1c(C(C)=O)cc(Br)n1C
InChIInChI=1S/C9H12BrNO/c1-4-8-7(6(2)12)5-9(10)11(8)3/h5H,4H2,1-3H3
InChIKeyWSMWLPUJPXBTEI-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.55
Rot. Bonds2

About 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone

1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone (PubChem CID 157257477) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone
PubChem CID157257477
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone
SMILESCCc1c(C(C)=O)cc(Br)n1C
InChIInChI=1S/C9H12BrNO/c1-4-8-7(6(2)12)5-9(10)11(8)3/h5H,4H2,1-3H3
InChIKeyWSMWLPUJPXBTEI-UHFFFAOYSA-N
XLogP2.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone (CID 157257477) is 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone is CCc1c(C(C)=O)cc(Br)n1C.
What is the InChIKey of 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone?
The InChIKey is WSMWLPUJPXBTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-4-8-7(6(2)12)5-9(10)11(8)3/h5H,4H2,1-3H3.
What are the key properties of 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone?
1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone has a molecular weight of 230.10 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethyl-1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 157257477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).