4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde

C6H9NO — CID 144594204

IUPAC4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde
SMILESCC1=CC(C=O)NC1
InChIInChI=1S/C6H9NO/c1-5-2-6(4-8)7-3-5/h2,4,6-7H,3H2,1H3
InChIKeyRWVOEHKTIWWUJD-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.10
Rot. Bonds1

About 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde

4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde (PubChem CID 144594204) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde
PubChem CID144594204
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde
SMILESCC1=CC(C=O)NC1
InChIInChI=1S/C6H9NO/c1-5-2-6(4-8)7-3-5/h2,4,6-7H,3H2,1H3
InChIKeyRWVOEHKTIWWUJD-UHFFFAOYSA-N
XLogP0.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde (CID 144594204) is 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde is CC1=CC(C=O)NC1.
What is the InChIKey of 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde?
The InChIKey is RWVOEHKTIWWUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5-2-6(4-8)7-3-5/h2,4,6-7H,3H2,1H3.
What are the key properties of 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde?
4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde has a molecular weight of 111.14 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5-dihydro-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 144594204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).