5,5-dimethylpyrrole-2-carbaldehyde

C7H9NO — CID 174438741

IUPAC5,5-dimethylpyrrole-2-carbaldehyde
SMILESCC1(C)C=CC(C=O)=N1
InChIInChI=1S/C7H9NO/c1-7(2)4-3-6(5-9)8-7/h3-5H,1-2H3
InChIKeyRAFDWLFXSQVFNL-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.97
Rot. Bonds1

About 5,5-dimethylpyrrole-2-carbaldehyde

5,5-dimethylpyrrole-2-carbaldehyde (PubChem CID 174438741) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 5,5-dimethylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethylpyrrole-2-carbaldehyde
PubChem CID174438741
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name5,5-dimethylpyrrole-2-carbaldehyde
SMILESCC1(C)C=CC(C=O)=N1
InChIInChI=1S/C7H9NO/c1-7(2)4-3-6(5-9)8-7/h3-5H,1-2H3
InChIKeyRAFDWLFXSQVFNL-UHFFFAOYSA-N
XLogP0.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylpyrrole-2-carbaldehyde?
The IUPAC name of 5,5-dimethylpyrrole-2-carbaldehyde (CID 174438741) is 5,5-dimethylpyrrole-2-carbaldehyde.
What is the SMILES notation for 5,5-dimethylpyrrole-2-carbaldehyde?
The canonical SMILES for 5,5-dimethylpyrrole-2-carbaldehyde is CC1(C)C=CC(C=O)=N1.
What is the InChIKey of 5,5-dimethylpyrrole-2-carbaldehyde?
The InChIKey is RAFDWLFXSQVFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-7(2)4-3-6(5-9)8-7/h3-5H,1-2H3.
What are the key properties of 5,5-dimethylpyrrole-2-carbaldehyde?
5,5-dimethylpyrrole-2-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylpyrrole-2-carbaldehyde is sourced from PubChem (CID 174438741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).