2-pyrrol-1-ylethenyl but-3-enoate

C10H11NO2 — CID 175510289

IUPAC2-pyrrol-1-ylethenyl but-3-enoate
SMILESC=CCC(=O)OC=Cn1cccc1
InChIInChI=1S/C10H11NO2/c1-2-5-10(12)13-9-8-11-6-3-4-7-11/h2-4,6-9H,1,5H2
InChIKeyAXPCQDBQYXHNSV-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.04
Rot. Bonds4

About 2-pyrrol-1-ylethenyl but-3-enoate

2-pyrrol-1-ylethenyl but-3-enoate (PubChem CID 175510289) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-pyrrol-1-ylethenyl but-3-enoate.

Molecular Properties

Compound Name2-pyrrol-1-ylethenyl but-3-enoate
PubChem CID175510289
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-pyrrol-1-ylethenyl but-3-enoate
SMILESC=CCC(=O)OC=Cn1cccc1
InChIInChI=1S/C10H11NO2/c1-2-5-10(12)13-9-8-11-6-3-4-7-11/h2-4,6-9H,1,5H2
InChIKeyAXPCQDBQYXHNSV-UHFFFAOYSA-N
XLogP2.04
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylethenyl but-3-enoate?
The IUPAC name of 2-pyrrol-1-ylethenyl but-3-enoate (CID 175510289) is 2-pyrrol-1-ylethenyl but-3-enoate.
What is the SMILES notation for 2-pyrrol-1-ylethenyl but-3-enoate?
The canonical SMILES for 2-pyrrol-1-ylethenyl but-3-enoate is C=CCC(=O)OC=Cn1cccc1.
What is the InChIKey of 2-pyrrol-1-ylethenyl but-3-enoate?
The InChIKey is AXPCQDBQYXHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-5-10(12)13-9-8-11-6-3-4-7-11/h2-4,6-9H,1,5H2.
What are the key properties of 2-pyrrol-1-ylethenyl but-3-enoate?
2-pyrrol-1-ylethenyl but-3-enoate has a molecular weight of 177.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylethenyl but-3-enoate is sourced from PubChem (CID 175510289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).