2-ethylpyrrole-2-carbaldehyde

C7H9NO — CID 154641660

IUPAC2-ethylpyrrole-2-carbaldehyde
SMILESCCC1(C=O)C=CC=N1
InChIInChI=1S/C7H9NO/c1-2-7(6-9)4-3-5-8-7/h3-6H,2H2,1H3
InChIKeyDXNNQSCFERUATE-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.97
Rot. Bonds2

About 2-ethylpyrrole-2-carbaldehyde

2-ethylpyrrole-2-carbaldehyde (PubChem CID 154641660) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-ethylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name2-ethylpyrrole-2-carbaldehyde
PubChem CID154641660
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-ethylpyrrole-2-carbaldehyde
SMILESCCC1(C=O)C=CC=N1
InChIInChI=1S/C7H9NO/c1-2-7(6-9)4-3-5-8-7/h3-6H,2H2,1H3
InChIKeyDXNNQSCFERUATE-UHFFFAOYSA-N
XLogP0.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 2-ethylpyrrole-2-carbaldehyde?
The IUPAC name of 2-ethylpyrrole-2-carbaldehyde (CID 154641660) is 2-ethylpyrrole-2-carbaldehyde.
What is the SMILES notation for 2-ethylpyrrole-2-carbaldehyde?
The canonical SMILES for 2-ethylpyrrole-2-carbaldehyde is CCC1(C=O)C=CC=N1.
What is the InChIKey of 2-ethylpyrrole-2-carbaldehyde?
The InChIKey is DXNNQSCFERUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-7(6-9)4-3-5-8-7/h3-6H,2H2,1H3.
What are the key properties of 2-ethylpyrrole-2-carbaldehyde?
2-ethylpyrrole-2-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpyrrole-2-carbaldehyde is sourced from PubChem (CID 154641660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).