8-(1H-pyrrol-2-yl)octanoic acid

C12H19NO2 — CID 21080045

IUPAC8-(1H-pyrrol-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCc1ccc[nH]1
InChIInChI=1S/C12H19NO2/c14-12(15)9-5-3-1-2-4-7-11-8-6-10-13-11/h6,8,10,13H,1-5,7,9H2,(H,14,15)
InChIKeyDDJZDYZYYAWUQE-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.98
Rot. Bonds8

About 8-(1H-pyrrol-2-yl)octanoic acid

8-(1H-pyrrol-2-yl)octanoic acid (PubChem CID 21080045) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 8-(1H-pyrrol-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(1H-pyrrol-2-yl)octanoic acid
PubChem CID21080045
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name8-(1H-pyrrol-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCc1ccc[nH]1
InChIInChI=1S/C12H19NO2/c14-12(15)9-5-3-1-2-4-7-11-8-6-10-13-11/h6,8,10,13H,1-5,7,9H2,(H,14,15)
InChIKeyDDJZDYZYYAWUQE-UHFFFAOYSA-N
XLogP2.98
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.98
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

3-(Pyridin-2-yl)propanoic acid
CID 564292
6-(1H-indol-3-yl)hexanoic acid
CID 4672789
5-(1H-indol-3-yl)pentanoic acid
CID 12357127
3-Pyridin-2-ylalanine
CID 2761499
4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 258376
ethyl 2-(1H-pyrrol-2-yl)acetate
CID 220944
4-(3-Pyrrolyl)butyric acid
CID 255668
3-Pyridin-2-yl-L-alanine
CID 4210406
2-(1H-pyrrol-2-yl)acetic acid
CID 4220146
3-(2-Pyridyl)-D-alanine
CID 7019768
Proferrorosamine A
CID 161545
3-(1H-pyrrol-2-yl)propanoic Acid
CID 11286501

Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrrol-2-yl)octanoic acid?
The IUPAC name of 8-(1H-pyrrol-2-yl)octanoic acid (CID 21080045) is 8-(1H-pyrrol-2-yl)octanoic acid.
What is the SMILES notation for 8-(1H-pyrrol-2-yl)octanoic acid?
The canonical SMILES for 8-(1H-pyrrol-2-yl)octanoic acid is O=C(O)CCCCCCCc1ccc[nH]1.
What is the InChIKey of 8-(1H-pyrrol-2-yl)octanoic acid?
The InChIKey is DDJZDYZYYAWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c14-12(15)9-5-3-1-2-4-7-11-8-6-10-13-11/h6,8,10,13H,1-5,7,9H2,(H,14,15).
What are the key properties of 8-(1H-pyrrol-2-yl)octanoic acid?
8-(1H-pyrrol-2-yl)octanoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrrol-2-yl)octanoic acid is sourced from PubChem (CID 21080045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).