3-methyl-2H-pyrrole-5-carbaldehyde

C6H7NO — CID 125281156

IUPAC3-methyl-2H-pyrrole-5-carbaldehyde
SMILESCC1=CC(C=O)=NC1
InChIInChI=1S/C6H7NO/c1-5-2-6(4-8)7-3-5/h2,4H,3H2,1H3
InChIKeyWELBCJFJITWGMP-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.59
Rot. Bonds1

About 3-methyl-2H-pyrrole-5-carbaldehyde

3-methyl-2H-pyrrole-5-carbaldehyde (PubChem CID 125281156) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 3-methyl-2H-pyrrole-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2H-pyrrole-5-carbaldehyde
PubChem CID125281156
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name3-methyl-2H-pyrrole-5-carbaldehyde
SMILESCC1=CC(C=O)=NC1
InChIInChI=1S/C6H7NO/c1-5-2-6(4-8)7-3-5/h2,4H,3H2,1H3
InChIKeyWELBCJFJITWGMP-UHFFFAOYSA-N
XLogP0.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.59
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 3-methyl-2H-pyrrole-5-carbaldehyde?
The IUPAC name of 3-methyl-2H-pyrrole-5-carbaldehyde (CID 125281156) is 3-methyl-2H-pyrrole-5-carbaldehyde.
What is the SMILES notation for 3-methyl-2H-pyrrole-5-carbaldehyde?
The canonical SMILES for 3-methyl-2H-pyrrole-5-carbaldehyde is CC1=CC(C=O)=NC1.
What is the InChIKey of 3-methyl-2H-pyrrole-5-carbaldehyde?
The InChIKey is WELBCJFJITWGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-5-2-6(4-8)7-3-5/h2,4H,3H2,1H3.
What are the key properties of 3-methyl-2H-pyrrole-5-carbaldehyde?
3-methyl-2H-pyrrole-5-carbaldehyde has a molecular weight of 109.13 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-pyrrole-5-carbaldehyde is sourced from PubChem (CID 125281156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).