pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate

C13H15NO2 — CID 166252503

IUPACpent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
SMILESCCC#CCOC(=O)c1cc[nH]c1C1CC1
InChIInChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)11-7-8-14-12(11)10-5-6-10/h7-8,10,14H,2,5-6,9H2,1H3
InChIKeyNOQZICKAOJOHIJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.46
Rot. Bonds3

About pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate

pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate (PubChem CID 166252503) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
PubChem CID166252503
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namepent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
SMILESCCC#CCOC(=O)c1cc[nH]c1C1CC1
InChIInChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)11-7-8-14-12(11)10-5-6-10/h7-8,10,14H,2,5-6,9H2,1H3
InChIKeyNOQZICKAOJOHIJ-UHFFFAOYSA-N
XLogP2.46
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
The IUPAC name of pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate (CID 166252503) is pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate is CCC#CCOC(=O)c1cc[nH]c1C1CC1.
What is the InChIKey of pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
The InChIKey is NOQZICKAOJOHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)11-7-8-14-12(11)10-5-6-10/h7-8,10,14H,2,5-6,9H2,1H3.
What are the key properties of pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 166252503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).