1-(4-bromobutyl)pyrrole-2,5-diol

C8H12BrNO2 — CID 54510028

IUPAC1-(4-bromobutyl)pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCCBr
InChIInChI=1S/C8H12BrNO2/c9-5-1-2-6-10-7(11)3-4-8(10)12/h3-4,11-12H,1-2,5-6H2
InChIKeyYILJVGGNFGUBPW-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.07
Rot. Bonds4

About 1-(4-bromobutyl)pyrrole-2,5-diol

1-(4-bromobutyl)pyrrole-2,5-diol (PubChem CID 54510028) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 1-(4-bromobutyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(4-bromobutyl)pyrrole-2,5-diol
PubChem CID54510028
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name1-(4-bromobutyl)pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCCBr
InChIInChI=1S/C8H12BrNO2/c9-5-1-2-6-10-7(11)3-4-8(10)12/h3-4,11-12H,1-2,5-6H2
InChIKeyYILJVGGNFGUBPW-UHFFFAOYSA-N
XLogP2.07
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[10-(2,5-dihydroxypyrrol-1-yl)decyl]pyrrole-2,5-diol
CID 54293191
1-nonylpyrrole-2,5-diol
CID 54200108
1-hexylpyrrole-2,5-diol
CID 54126791
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
1-undec-10-enylpyrrole-2,5-diol
CID 54078128
7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
3-(6-bromohexyl)-4-hydroxy-1,3-thiazol-2-one
CID 91455730
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
1-bromo-3-(2,5-dihydroxypyrrol-1-yl)propan-2-one
CID 91159484
2-[[1-carboxy-15-(2,5-dihydroxypyrrol-1-yl)pentadecyl]disulfanyl]-16-(2,5-dihydroxypyrrol-1-yl)hexadecanoic acid
CID 91162963
5-(4-bromobutyl)phenanthridin-6-one
CID 19382417
1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 15472270

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)pyrrole-2,5-diol?
The IUPAC name of 1-(4-bromobutyl)pyrrole-2,5-diol (CID 54510028) is 1-(4-bromobutyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(4-bromobutyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(4-bromobutyl)pyrrole-2,5-diol is Oc1ccc(O)n1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)pyrrole-2,5-diol?
The InChIKey is YILJVGGNFGUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c9-5-1-2-6-10-7(11)3-4-8(10)12/h3-4,11-12H,1-2,5-6H2.
What are the key properties of 1-(4-bromobutyl)pyrrole-2,5-diol?
1-(4-bromobutyl)pyrrole-2,5-diol has a molecular weight of 234.09 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)pyrrole-2,5-diol is sourced from PubChem (CID 54510028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).