1-but-2-ynylpyrrole-2-carbaldehyde

C9H9NO — CID 66409872

IUPAC1-but-2-ynylpyrrole-2-carbaldehyde
SMILESCC#CCn1cccc1C=O
InChIInChI=1S/C9H9NO/c1-2-3-6-10-7-4-5-9(10)8-11/h4-5,7-8H,6H2,1H3
InChIKeyUCKQDQUODRAGBJ-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.32
Rot. Bonds2

About 1-but-2-ynylpyrrole-2-carbaldehyde

1-but-2-ynylpyrrole-2-carbaldehyde (PubChem CID 66409872) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-but-2-ynylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-but-2-ynylpyrrole-2-carbaldehyde
PubChem CID66409872
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-but-2-ynylpyrrole-2-carbaldehyde
SMILESCC#CCn1cccc1C=O
InChIInChI=1S/C9H9NO/c1-2-3-6-10-7-4-5-9(10)8-11/h4-5,7-8H,6H2,1H3
InChIKeyUCKQDQUODRAGBJ-UHFFFAOYSA-N
XLogP1.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.32
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-but-2-ynylpyrrole-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-but-2-ynylpyrrole-2-carbaldehyde?
The IUPAC name of 1-but-2-ynylpyrrole-2-carbaldehyde (CID 66409872) is 1-but-2-ynylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-but-2-ynylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-but-2-ynylpyrrole-2-carbaldehyde is CC#CCn1cccc1C=O.
What is the InChIKey of 1-but-2-ynylpyrrole-2-carbaldehyde?
The InChIKey is UCKQDQUODRAGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-3-6-10-7-4-5-9(10)8-11/h4-5,7-8H,6H2,1H3.
What are the key properties of 1-but-2-ynylpyrrole-2-carbaldehyde?
1-but-2-ynylpyrrole-2-carbaldehyde has a molecular weight of 147.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylpyrrole-2-carbaldehyde is sourced from PubChem (CID 66409872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).