2-(6-bromohexyl)-1H-pyrrol-3-ol

C10H16BrNO — CID 57296572

IUPAC2-(6-bromohexyl)-1H-pyrrol-3-ol
SMILESOc1cc[nH]c1CCCCCCBr
InChIInChI=1S/C10H16BrNO/c11-7-4-2-1-3-5-9-10(13)6-8-12-9/h6,8,12-13H,1-5,7H2
InChIKeyARSSMJOOFBLCHJ-UHFFFAOYSA-N
MW246.15 g/mol
LogP3.22
Rot. Bonds6

About 2-(6-bromohexyl)-1H-pyrrol-3-ol

2-(6-bromohexyl)-1H-pyrrol-3-ol (PubChem CID 57296572) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 2-(6-bromohexyl)-1H-pyrrol-3-ol.

Molecular Properties

Compound Name2-(6-bromohexyl)-1H-pyrrol-3-ol
PubChem CID57296572
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name2-(6-bromohexyl)-1H-pyrrol-3-ol
SMILESOc1cc[nH]c1CCCCCCBr
InChIInChI=1S/C10H16BrNO/c11-7-4-2-1-3-5-9-10(13)6-8-12-9/h6,8,12-13H,1-5,7H2
InChIKeyARSSMJOOFBLCHJ-UHFFFAOYSA-N
XLogP3.22
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 53.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-1H-pyrrol-3-ol?
The IUPAC name of 2-(6-bromohexyl)-1H-pyrrol-3-ol (CID 57296572) is 2-(6-bromohexyl)-1H-pyrrol-3-ol.
What is the SMILES notation for 2-(6-bromohexyl)-1H-pyrrol-3-ol?
The canonical SMILES for 2-(6-bromohexyl)-1H-pyrrol-3-ol is Oc1cc[nH]c1CCCCCCBr.
What is the InChIKey of 2-(6-bromohexyl)-1H-pyrrol-3-ol?
The InChIKey is ARSSMJOOFBLCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c11-7-4-2-1-3-5-9-10(13)6-8-12-9/h6,8,12-13H,1-5,7H2.
What are the key properties of 2-(6-bromohexyl)-1H-pyrrol-3-ol?
2-(6-bromohexyl)-1H-pyrrol-3-ol has a molecular weight of 246.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-1H-pyrrol-3-ol is sourced from PubChem (CID 57296572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).