4-ethynyl-1-methylpyrrole-2-carbaldehyde

C8H7NO — CID 155973810

IUPAC4-ethynyl-1-methylpyrrole-2-carbaldehyde
SMILESC#Cc1cc(C=O)n(C)c1
InChIInChI=1S/C8H7NO/c1-3-7-4-8(6-10)9(2)5-7/h1,4-6H,2H3
InChIKeyNKUVZTPMCGIFAA-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.82
Rot. Bonds1

About 4-ethynyl-1-methylpyrrole-2-carbaldehyde

4-ethynyl-1-methylpyrrole-2-carbaldehyde (PubChem CID 155973810) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-ethynyl-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-ethynyl-1-methylpyrrole-2-carbaldehyde
PubChem CID155973810
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4-ethynyl-1-methylpyrrole-2-carbaldehyde
SMILESC#Cc1cc(C=O)n(C)c1
InChIInChI=1S/C8H7NO/c1-3-7-4-8(6-10)9(2)5-7/h1,4-6H,2H3
InChIKeyNKUVZTPMCGIFAA-UHFFFAOYSA-N
XLogP0.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 4-ethynyl-1-methylpyrrole-2-carbaldehyde (CID 155973810) is 4-ethynyl-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-ethynyl-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-ethynyl-1-methylpyrrole-2-carbaldehyde is C#Cc1cc(C=O)n(C)c1.
What is the InChIKey of 4-ethynyl-1-methylpyrrole-2-carbaldehyde?
The InChIKey is NKUVZTPMCGIFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-3-7-4-8(6-10)9(2)5-7/h1,4-6H,2H3.
What are the key properties of 4-ethynyl-1-methylpyrrole-2-carbaldehyde?
4-ethynyl-1-methylpyrrole-2-carbaldehyde has a molecular weight of 133.15 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 155973810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).