1-hexyl-3-methylpyrrole-2,5-diol

C11H19NO2 — CID 90777271

IUPAC1-hexyl-3-methylpyrrole-2,5-diol
SMILESCCCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-7-12-10(13)8-9(2)11(12)14/h8,13-14H,3-7H2,1-2H3
InChIKeyHCEFGNVOYVNPPC-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.79
Rot. Bonds5

About 1-hexyl-3-methylpyrrole-2,5-diol

1-hexyl-3-methylpyrrole-2,5-diol (PubChem CID 90777271) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-hexyl-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-hexyl-3-methylpyrrole-2,5-diol
PubChem CID90777271
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-hexyl-3-methylpyrrole-2,5-diol
SMILESCCCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-7-12-10(13)8-9(2)11(12)14/h8,13-14H,3-7H2,1-2H3
InChIKeyHCEFGNVOYVNPPC-UHFFFAOYSA-N
XLogP2.79
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.79
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-Methylpyrrole-2,5-diol
CID 21326740
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
1-Pentylpyrrole-2,5-diol
CID 54382624
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-Methyl-4-(trifluoromethyl)pyrrol-2-ol
CID 11321153
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
1-(2,2,2-Trifluoroethyl)pyrrole-2,5-diol
CID 91241711
1-(2,4,4,4-Tetrafluorobut-2-enyl)pyrrole-2,5-diol
CID 123244723
1-(2,2-Difluoroethyl)pyrrole-2,5-diol
CID 123363913
3-Ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol
CID 123481878
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-hexyl-3-methylpyrrole-2,5-diol (CID 90777271) is 1-hexyl-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-hexyl-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-hexyl-3-methylpyrrole-2,5-diol is CCCCCCn1c(O)cc(C)c1O.
What is the InChIKey of 1-hexyl-3-methylpyrrole-2,5-diol?
The InChIKey is HCEFGNVOYVNPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-5-6-7-12-10(13)8-9(2)11(12)14/h8,13-14H,3-7H2,1-2H3.
What are the key properties of 1-hexyl-3-methylpyrrole-2,5-diol?
1-hexyl-3-methylpyrrole-2,5-diol has a molecular weight of 197.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 90777271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).