1-ethynylpyrrole-2-carbaldehyde

C7H5NO — CID 15326815

IUPAC1-ethynylpyrrole-2-carbaldehyde
SMILESC#Cn1cccc1C=O
InChIInChI=1S/C7H5NO/c1-2-8-5-3-4-7(8)6-9/h1,3-6H
InChIKeyKFXZVJVAUIKXMV-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.74
Rot. Bonds1

About 1-ethynylpyrrole-2-carbaldehyde

1-ethynylpyrrole-2-carbaldehyde (PubChem CID 15326815) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-ethynylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-ethynylpyrrole-2-carbaldehyde
PubChem CID15326815
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name1-ethynylpyrrole-2-carbaldehyde
SMILESC#Cn1cccc1C=O
InChIInChI=1S/C7H5NO/c1-2-8-5-3-4-7(8)6-9/h1,3-6H
InChIKeyKFXZVJVAUIKXMV-UHFFFAOYSA-N
XLogP0.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.74
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'}

Analyze 1-ethynylpyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynylpyrrole-2-carbaldehyde?
The IUPAC name of 1-ethynylpyrrole-2-carbaldehyde (CID 15326815) is 1-ethynylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-ethynylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-ethynylpyrrole-2-carbaldehyde is C#Cn1cccc1C=O.
What is the InChIKey of 1-ethynylpyrrole-2-carbaldehyde?
The InChIKey is KFXZVJVAUIKXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c1-2-8-5-3-4-7(8)6-9/h1,3-6H.
What are the key properties of 1-ethynylpyrrole-2-carbaldehyde?
1-ethynylpyrrole-2-carbaldehyde has a molecular weight of 119.12 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylpyrrole-2-carbaldehyde is sourced from PubChem (CID 15326815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).