1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide

C11H14N2O3 — CID 89480247

IUPAC1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide
SMILESC#CCNC(=O)C1C=C(OC)C(=O)N1CC
InChIInChI=1S/C11H14N2O3/c1-4-6-12-10(14)8-7-9(16-3)11(15)13(8)5-2/h1,7-8H,5-6H2,2-3H3,(H,12,14)
InChIKeyXLNAUJJNNJUZFP-UHFFFAOYSA-N
MW222.24 g/mol
LogP-0.50
Rot. Bonds4

About 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide

1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide (PubChem CID 89480247) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide
PubChem CID89480247
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide
SMILESC#CCNC(=O)C1C=C(OC)C(=O)N1CC
InChIInChI=1S/C11H14N2O3/c1-4-6-12-10(14)8-7-9(16-3)11(15)13(8)5-2/h1,7-8H,5-6H2,2-3H3,(H,12,14)
InChIKeyXLNAUJJNNJUZFP-UHFFFAOYSA-N
XLogP-0.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
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 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide (CID 89480247) is 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide is C#CCNC(=O)C1C=C(OC)C(=O)N1CC.
What is the InChIKey of 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide?
The InChIKey is XLNAUJJNNJUZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-6-12-10(14)8-7-9(16-3)11(15)13(8)5-2/h1,7-8H,5-6H2,2-3H3,(H,12,14).
What are the key properties of 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide?
1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide has a molecular weight of 222.24 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methoxy-5-oxo-N-prop-2-ynyl-2H-pyrrole-2-carboxamide is sourced from PubChem (CID 89480247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).