1-(5-bromo-1H-pyrrol-2-yl)propan-1-one

C7H8BrNO — CID 82374714

IUPAC1-(5-bromo-1H-pyrrol-2-yl)propan-1-one
SMILESCCC(=O)c1ccc(Br)[nH]1
InChIInChI=1S/C7H8BrNO/c1-2-6(10)5-3-4-7(8)9-5/h3-4,9H,2H2,1H3
InChIKeyJFXMKCXPPHDANW-UHFFFAOYSA-N
MW202.05 g/mol
LogP2.37
Rot. Bonds2

About 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one

1-(5-bromo-1H-pyrrol-2-yl)propan-1-one (PubChem CID 82374714) has the molecular formula C7H8BrNO and a molecular weight of 202.05 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrol-2-yl)propan-1-one
PubChem CID82374714
Molecular FormulaC7H8BrNO
Molecular Weight202.05 g/mol
Exact Mass200.98
IUPAC Name1-(5-bromo-1H-pyrrol-2-yl)propan-1-one
SMILESCCC(=O)c1ccc(Br)[nH]1
InChIInChI=1S/C7H8BrNO/c1-2-6(10)5-3-4-7(8)9-5/h3-4,9H,2H2,1H3
InChIKeyJFXMKCXPPHDANW-UHFFFAOYSA-N
XLogP2.37
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.05
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 82417384
5-bromo-N-methyl-1H-pyrrole-2-carboxamide
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CID 68535238
4-bromo-3-propanoylbenzoic acid
CID 118834236
1-phenyl(111C)propan-1-one
CID 11159350
1-(4-bromo-2,3-difluorophenyl)propan-1-one
CID 174816220
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
1-thiophen-2-ylpropan-1-one
CID 26179
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
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9H-carbazole;propanoic acid
CID 68841226

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one (CID 82374714) is 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one is CCC(=O)c1ccc(Br)[nH]1.
What is the InChIKey of 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is JFXMKCXPPHDANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO/c1-2-6(10)5-3-4-7(8)9-5/h3-4,9H,2H2,1H3.
What are the key properties of 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one?
1-(5-bromo-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 202.05 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 82374714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).