ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate

C10H11NO2 — CID 167614569

IUPACethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate
SMILESCC#CC1=NCC=C1C(=O)OCC
InChIInChI=1S/C10H11NO2/c1-3-5-9-8(6-7-11-9)10(12)13-4-2/h6H,4,7H2,1-2H3
InChIKeyLODLUODRBFPHBN-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.95
Rot. Bonds2

About ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate

ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate (PubChem CID 167614569) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate
PubChem CID167614569
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate
SMILESCC#CC1=NCC=C1C(=O)OCC
InChIInChI=1S/C10H11NO2/c1-3-5-9-8(6-7-11-9)10(12)13-4-2/h6H,4,7H2,1-2H3
InChIKeyLODLUODRBFPHBN-UHFFFAOYSA-N
XLogP0.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate (CID 167614569) is ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate is CC#CC1=NCC=C1C(=O)OCC.
What is the InChIKey of ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate?
The InChIKey is LODLUODRBFPHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-5-9-8(6-7-11-9)10(12)13-4-2/h6H,4,7H2,1-2H3.
What are the key properties of ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate?
ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-prop-1-ynyl-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 167614569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).