5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde

C6H9NO — CID 91110980

IUPAC5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde
SMILESCC1=NCCC1C=O
InChIInChI=1S/C6H9NO/c1-5-6(4-8)2-3-7-5/h4,6H,2-3H2,1H3
InChIKeyXYBMLEPUFZSFHW-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.67
Rot. Bonds1

About 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde

5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde (PubChem CID 91110980) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde
PubChem CID91110980
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde
SMILESCC1=NCCC1C=O
InChIInChI=1S/C6H9NO/c1-5-6(4-8)2-3-7-5/h4,6H,2-3H2,1H3
InChIKeyXYBMLEPUFZSFHW-UHFFFAOYSA-N
XLogP0.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.67
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-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde?
The IUPAC name of 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde (CID 91110980) is 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde?
The canonical SMILES for 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde is CC1=NCCC1C=O.
What is the InChIKey of 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde?
The InChIKey is XYBMLEPUFZSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5-6(4-8)2-3-7-5/h4,6H,2-3H2,1H3.
What are the key properties of 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde?
5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde has a molecular weight of 111.14 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dihydro-2H-pyrrole-4-carbaldehyde is sourced from PubChem (CID 91110980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).