5-hexyl-1H-pyrrol-2-ol;hydrate

C10H19NO2 — CID 141136224

IUPAC5-hexyl-1H-pyrrol-2-ol;hydrate
SMILESCCCCCCc1ccc(O)[nH]1.O
InChIInChI=1S/C10H17NO.H2O/c1-2-3-4-5-6-9-7-8-10(12)11-9;/h7-8,11-12H,2-6H2,1H3;1H2
InChIKeySNZODRFWMIHIFO-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.02
Rot. Bonds5

About 5-hexyl-1H-pyrrol-2-ol;hydrate

5-hexyl-1H-pyrrol-2-ol;hydrate (PubChem CID 141136224) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-hexyl-1H-pyrrol-2-ol;hydrate.

Molecular Properties

Compound Name5-hexyl-1H-pyrrol-2-ol;hydrate
PubChem CID141136224
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name5-hexyl-1H-pyrrol-2-ol;hydrate
SMILESCCCCCCc1ccc(O)[nH]1.O
InChIInChI=1S/C10H17NO.H2O/c1-2-3-4-5-6-9-7-8-10(12)11-9;/h7-8,11-12H,2-6H2,1H3;1H2
InChIKeySNZODRFWMIHIFO-UHFFFAOYSA-N
XLogP2.02
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-henicosyl-1H-pyrrole
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4-(5-dodecyl-3-hydroxy-1H-pyrrol-2-yl)benzene-1,2-diol
CID 91482553
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CID 158622630
2,5-dipropyl-1H-pyrrole
CID 18668065
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
5-[(12Z,15Z)-henicosa-12,15-dienyl]-1H-pyrrole-2-carbaldehyde
CID 11153371
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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1H-pyrrol-2-ol;hydrate?
The IUPAC name of 5-hexyl-1H-pyrrol-2-ol;hydrate (CID 141136224) is 5-hexyl-1H-pyrrol-2-ol;hydrate.
What is the SMILES notation for 5-hexyl-1H-pyrrol-2-ol;hydrate?
The canonical SMILES for 5-hexyl-1H-pyrrol-2-ol;hydrate is CCCCCCc1ccc(O)[nH]1.O.
What is the InChIKey of 5-hexyl-1H-pyrrol-2-ol;hydrate?
The InChIKey is SNZODRFWMIHIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.H2O/c1-2-3-4-5-6-9-7-8-10(12)11-9;/h7-8,11-12H,2-6H2,1H3;1H2.
What are the key properties of 5-hexyl-1H-pyrrol-2-ol;hydrate?
5-hexyl-1H-pyrrol-2-ol;hydrate has a molecular weight of 185.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1H-pyrrol-2-ol;hydrate is sourced from PubChem (CID 141136224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).