6-(1H-pyrrol-3-yl)hexanoic acid

C10H15NO2 — CID 95436091

IUPAC6-(1H-pyrrol-3-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cc[nH]c1
InChIInChI=1S/C10H15NO2/c12-10(13)5-3-1-2-4-9-6-7-11-8-9/h6-8,11H,1-5H2,(H,12,13)
InChIKeyKSJCENZKKYKDGH-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.20
Rot. Bonds6

About 6-(1H-pyrrol-3-yl)hexanoic acid

6-(1H-pyrrol-3-yl)hexanoic acid (PubChem CID 95436091) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 6-(1H-pyrrol-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1H-pyrrol-3-yl)hexanoic acid
PubChem CID95436091
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name6-(1H-pyrrol-3-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cc[nH]c1
InChIInChI=1S/C10H15NO2/c12-10(13)5-3-1-2-4-9-6-7-11-8-9/h6-8,11H,1-5H2,(H,12,13)
InChIKeyKSJCENZKKYKDGH-UHFFFAOYSA-N
XLogP2.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrrol-3-yl)hexanoic acid?
The IUPAC name of 6-(1H-pyrrol-3-yl)hexanoic acid (CID 95436091) is 6-(1H-pyrrol-3-yl)hexanoic acid.
What is the SMILES notation for 6-(1H-pyrrol-3-yl)hexanoic acid?
The canonical SMILES for 6-(1H-pyrrol-3-yl)hexanoic acid is O=C(O)CCCCCc1cc[nH]c1.
What is the InChIKey of 6-(1H-pyrrol-3-yl)hexanoic acid?
The InChIKey is KSJCENZKKYKDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-10(13)5-3-1-2-4-9-6-7-11-8-9/h6-8,11H,1-5H2,(H,12,13).
What are the key properties of 6-(1H-pyrrol-3-yl)hexanoic acid?
6-(1H-pyrrol-3-yl)hexanoic acid has a molecular weight of 181.24 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrrol-3-yl)hexanoic acid is sourced from PubChem (CID 95436091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).