6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one

C10H14BrNO — CID 10610275

IUPAC6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one
SMILESO=C(CCCCCBr)c1cc[nH]c1
InChIInChI=1S/C10H14BrNO/c11-6-3-1-2-4-10(13)9-5-7-12-8-9/h5,7-8,12H,1-4,6H2
InChIKeyZDAXIJZZNOWWBS-UHFFFAOYSA-N
MW244.13 g/mol
LogP3.15
Rot. Bonds6

About 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one

6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one (PubChem CID 10610275) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one
PubChem CID10610275
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one
SMILESO=C(CCCCCBr)c1cc[nH]c1
InChIInChI=1S/C10H14BrNO/c11-6-3-1-2-4-10(13)9-5-7-12-8-9/h5,7-8,12H,1-4,6H2
InChIKeyZDAXIJZZNOWWBS-UHFFFAOYSA-N
XLogP3.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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6-bromo-1-(4-butylphenyl)hexan-1-one
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1,9-bis(4-fluorophenyl)nonane-1,9-dione
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6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
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1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
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1,15-diphenylpentadecane-1,15-dione
CID 159981687
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one?
The IUPAC name of 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one (CID 10610275) is 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one is O=C(CCCCCBr)c1cc[nH]c1.
What is the InChIKey of 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one?
The InChIKey is ZDAXIJZZNOWWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c11-6-3-1-2-4-10(13)9-5-7-12-8-9/h5,7-8,12H,1-4,6H2.
What are the key properties of 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one?
6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one has a molecular weight of 244.13 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1H-pyrrol-3-yl)hexan-1-one is sourced from PubChem (CID 10610275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).