2-pyrrol-1-ylethyl acetate

C8H11NO2 — CID 12674764

IUPAC2-pyrrol-1-ylethyl acetate
SMILESCC(=O)OCCn1cccc1
InChIInChI=1S/C8H11NO2/c1-8(10)11-7-6-9-4-2-3-5-9/h2-5H,6-7H2,1H3
InChIKeyCJGZABONHQYXSS-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.05
Rot. Bonds3

About 2-pyrrol-1-ylethyl acetate

2-pyrrol-1-ylethyl acetate (PubChem CID 12674764) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-pyrrol-1-ylethyl acetate.

Molecular Properties

Compound Name2-pyrrol-1-ylethyl acetate
PubChem CID12674764
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-pyrrol-1-ylethyl acetate
SMILESCC(=O)OCCn1cccc1
InChIInChI=1S/C8H11NO2/c1-8(10)11-7-6-9-4-2-3-5-9/h2-5H,6-7H2,1H3
InChIKeyCJGZABONHQYXSS-UHFFFAOYSA-N
XLogP1.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylethyl acetate?
The IUPAC name of 2-pyrrol-1-ylethyl acetate (CID 12674764) is 2-pyrrol-1-ylethyl acetate.
What is the SMILES notation for 2-pyrrol-1-ylethyl acetate?
The canonical SMILES for 2-pyrrol-1-ylethyl acetate is CC(=O)OCCn1cccc1.
What is the InChIKey of 2-pyrrol-1-ylethyl acetate?
The InChIKey is CJGZABONHQYXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(10)11-7-6-9-4-2-3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 2-pyrrol-1-ylethyl acetate?
2-pyrrol-1-ylethyl acetate has a molecular weight of 153.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylethyl acetate is sourced from PubChem (CID 12674764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).