2,4-dimethylpyrrole-2-carbaldehyde

C7H9NO — CID 18677372

IUPAC2,4-dimethylpyrrole-2-carbaldehyde
SMILESCC1=CC(C)(C=O)N=C1
InChIInChI=1S/C7H9NO/c1-6-3-7(2,5-9)8-4-6/h3-5H,1-2H3
InChIKeyZDGXMBKETNFWRX-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.97
Rot. Bonds1

About 2,4-dimethylpyrrole-2-carbaldehyde

2,4-dimethylpyrrole-2-carbaldehyde (PubChem CID 18677372) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2,4-dimethylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name2,4-dimethylpyrrole-2-carbaldehyde
PubChem CID18677372
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2,4-dimethylpyrrole-2-carbaldehyde
SMILESCC1=CC(C)(C=O)N=C1
InChIInChI=1S/C7H9NO/c1-6-3-7(2,5-9)8-4-6/h3-5H,1-2H3
InChIKeyZDGXMBKETNFWRX-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 2,4-dimethylpyrrole-2-carbaldehyde?
The IUPAC name of 2,4-dimethylpyrrole-2-carbaldehyde (CID 18677372) is 2,4-dimethylpyrrole-2-carbaldehyde.
What is the SMILES notation for 2,4-dimethylpyrrole-2-carbaldehyde?
The canonical SMILES for 2,4-dimethylpyrrole-2-carbaldehyde is CC1=CC(C)(C=O)N=C1.
What is the InChIKey of 2,4-dimethylpyrrole-2-carbaldehyde?
The InChIKey is ZDGXMBKETNFWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6-3-7(2,5-9)8-4-6/h3-5H,1-2H3.
What are the key properties of 2,4-dimethylpyrrole-2-carbaldehyde?
2,4-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 2,4-dimethylpyrrole-2-carbaldehyde is sourced from PubChem (CID 18677372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).