4-(1-methylpyrrol-3-yl)pentyl acetate

C12H19NO2 — CID 42642992

IUPAC4-(1-methylpyrrol-3-yl)pentyl acetate
SMILESCC(=O)OCCCC(C)c1ccn(C)c1
InChIInChI=1S/C12H19NO2/c1-10(5-4-8-15-11(2)14)12-6-7-13(3)9-12/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyIHQKCNZVKIFENP-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.47
Rot. Bonds5

About 4-(1-methylpyrrol-3-yl)pentyl acetate

4-(1-methylpyrrol-3-yl)pentyl acetate (PubChem CID 42642992) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(1-methylpyrrol-3-yl)pentyl acetate.

Molecular Properties

Compound Name4-(1-methylpyrrol-3-yl)pentyl acetate
PubChem CID42642992
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-(1-methylpyrrol-3-yl)pentyl acetate
SMILESCC(=O)OCCCC(C)c1ccn(C)c1
InChIInChI=1S/C12H19NO2/c1-10(5-4-8-15-11(2)14)12-6-7-13(3)9-12/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyIHQKCNZVKIFENP-UHFFFAOYSA-N
XLogP2.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(1-methylpyrrol-3-yl)pentyl acetate?
The IUPAC name of 4-(1-methylpyrrol-3-yl)pentyl acetate (CID 42642992) is 4-(1-methylpyrrol-3-yl)pentyl acetate.
What is the SMILES notation for 4-(1-methylpyrrol-3-yl)pentyl acetate?
The canonical SMILES for 4-(1-methylpyrrol-3-yl)pentyl acetate is CC(=O)OCCCC(C)c1ccn(C)c1.
What is the InChIKey of 4-(1-methylpyrrol-3-yl)pentyl acetate?
The InChIKey is IHQKCNZVKIFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(5-4-8-15-11(2)14)12-6-7-13(3)9-12/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 4-(1-methylpyrrol-3-yl)pentyl acetate?
4-(1-methylpyrrol-3-yl)pentyl acetate has a molecular weight of 209.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrol-3-yl)pentyl acetate is sourced from PubChem (CID 42642992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).