methyl 5-ethynyl-1-methylpyrrole-2-carboxylate

C9H9NO2 — CID 139401606

IUPACmethyl 5-ethynyl-1-methylpyrrole-2-carboxylate
SMILESC#Cc1ccc(C(=O)OC)n1C
InChIInChI=1S/C9H9NO2/c1-4-7-5-6-8(10(7)2)9(11)12-3/h1,5-6H,2-3H3
InChIKeyZDTVDGAOCFQQKF-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.79
Rot. Bonds1

About methyl 5-ethynyl-1-methylpyrrole-2-carboxylate

methyl 5-ethynyl-1-methylpyrrole-2-carboxylate (PubChem CID 139401606) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is methyl 5-ethynyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethynyl-1-methylpyrrole-2-carboxylate
PubChem CID139401606
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namemethyl 5-ethynyl-1-methylpyrrole-2-carboxylate
SMILESC#Cc1ccc(C(=O)OC)n1C
InChIInChI=1S/C9H9NO2/c1-4-7-5-6-8(10(7)2)9(11)12-3/h1,5-6H,2-3H3
InChIKeyZDTVDGAOCFQQKF-UHFFFAOYSA-N
XLogP0.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.79
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 methyl 5-ethynyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-ethynyl-1-methylpyrrole-2-carboxylate (CID 139401606) is methyl 5-ethynyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-ethynyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-ethynyl-1-methylpyrrole-2-carboxylate is C#Cc1ccc(C(=O)OC)n1C.
What is the InChIKey of methyl 5-ethynyl-1-methylpyrrole-2-carboxylate?
The InChIKey is ZDTVDGAOCFQQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-4-7-5-6-8(10(7)2)9(11)12-3/h1,5-6H,2-3H3.
What are the key properties of methyl 5-ethynyl-1-methylpyrrole-2-carboxylate?
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate has a molecular weight of 163.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 139401606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).