1-hexylpyrrole-2,5-diol

C10H17NO2 — CID 54126791

IUPAC1-hexylpyrrole-2,5-diol
SMILESCCCCCCn1c(O)ccc1O
InChIInChI=1S/C10H17NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7,12-13H,2-5,8H2,1H3
InChIKeyNRNHTRFQLXKPAK-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.48
Rot. Bonds5

About 1-hexylpyrrole-2,5-diol

1-hexylpyrrole-2,5-diol (PubChem CID 54126791) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-hexylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-hexylpyrrole-2,5-diol
PubChem CID54126791
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-hexylpyrrole-2,5-diol
SMILESCCCCCCn1c(O)ccc1O
InChIInChI=1S/C10H17NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7,12-13H,2-5,8H2,1H3
InChIKeyNRNHTRFQLXKPAK-UHFFFAOYSA-N
XLogP2.48
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nonylpyrrole-2,5-diol
CID 54200108
1-[10-(2,5-dihydroxypyrrol-1-yl)decyl]pyrrole-2,5-diol
CID 54293191
1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol
CID 54266593
7-(2,5-dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
1-(4-bromobutyl)pyrrole-2,5-diol
CID 54510028
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
1-undec-10-enylpyrrole-2,5-diol
CID 54078128
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
CID 54432084
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
CID 123388577
1-[3-(2,2,5,5-tetraethyl-1,2,5-azadisilolidin-1-yl)propyl]pyrrole-2,5-diol
CID 91348979
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrrole-2,5-diol?
The IUPAC name of 1-hexylpyrrole-2,5-diol (CID 54126791) is 1-hexylpyrrole-2,5-diol.
What is the SMILES notation for 1-hexylpyrrole-2,5-diol?
The canonical SMILES for 1-hexylpyrrole-2,5-diol is CCCCCCn1c(O)ccc1O.
What is the InChIKey of 1-hexylpyrrole-2,5-diol?
The InChIKey is NRNHTRFQLXKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7,12-13H,2-5,8H2,1H3.
What are the key properties of 1-hexylpyrrole-2,5-diol?
1-hexylpyrrole-2,5-diol has a molecular weight of 183.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrrole-2,5-diol is sourced from PubChem (CID 54126791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).