1-ethylpyrrole-2-carbaldehyde

C7H9NO — CID 579338

IUPAC1-ethylpyrrole-2-carbaldehyde
SMILESCCn1cccc1C=O
InChIInChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
InChIKeyDVLGEHCERRWDIX-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.32
Rot. Bonds2

About 1-ethylpyrrole-2-carbaldehyde

1-ethylpyrrole-2-carbaldehyde (PubChem CID 579338) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-ethylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-ethylpyrrole-2-carbaldehyde
PubChem CID579338
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-ethylpyrrole-2-carbaldehyde
SMILESCCn1cccc1C=O
InChIInChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
InChIKeyDVLGEHCERRWDIX-UHFFFAOYSA-N
XLogP1.32
TPSA22.00 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 ≤ 51.32
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 1-ethylpyrrole-2-carbaldehyde?
The IUPAC name of 1-ethylpyrrole-2-carbaldehyde (CID 579338) is 1-ethylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-ethylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-ethylpyrrole-2-carbaldehyde is CCn1cccc1C=O.
What is the InChIKey of 1-ethylpyrrole-2-carbaldehyde?
The InChIKey is DVLGEHCERRWDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3.
What are the key properties of 1-ethylpyrrole-2-carbaldehyde?
1-ethylpyrrole-2-carbaldehyde has a molecular weight of 123.15 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-ethylpyrrole-2-carbaldehyde is sourced from PubChem (CID 579338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).