2,5-dihydro-1H-pyrrol-3-ylmethyl acetate

C7H11NO2 — CID 54316019

IUPAC2,5-dihydro-1H-pyrrol-3-ylmethyl acetate
SMILESCC(=O)OCC1=CCNC1
InChIInChI=1S/C7H11NO2/c1-6(9)10-5-7-2-3-8-4-7/h2,8H,3-5H2,1H3
InChIKeySOFNZFNOUOOKCE-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.08
Rot. Bonds2

About 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate

2,5-dihydro-1H-pyrrol-3-ylmethyl acetate (PubChem CID 54316019) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrol-3-ylmethyl acetate
PubChem CID54316019
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2,5-dihydro-1H-pyrrol-3-ylmethyl acetate
SMILESCC(=O)OCC1=CCNC1
InChIInChI=1S/C7H11NO2/c1-6(9)10-5-7-2-3-8-4-7/h2,8H,3-5H2,1H3
InChIKeySOFNZFNOUOOKCE-UHFFFAOYSA-N
XLogP0.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate?
The IUPAC name of 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate (CID 54316019) is 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate.
What is the SMILES notation for 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate?
The canonical SMILES for 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate is CC(=O)OCC1=CCNC1.
What is the InChIKey of 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate?
The InChIKey is SOFNZFNOUOOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(9)10-5-7-2-3-8-4-7/h2,8H,3-5H2,1H3.
What are the key properties of 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate?
2,5-dihydro-1H-pyrrol-3-ylmethyl acetate has a molecular weight of 141.17 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrol-3-ylmethyl acetate is sourced from PubChem (CID 54316019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).