1-methylpyrrole-3-carbaldehyde

C6H7NO — CID 3751373

IUPAC1-methylpyrrole-3-carbaldehyde
SMILESCn1ccc(C=O)c1
InChIInChI=1S/C6H7NO/c1-7-3-2-6(4-7)5-8/h2-5H,1H3
InChIKeyOXADKJPOZQYWIG-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.84
Rot. Bonds1

About 1-methylpyrrole-3-carbaldehyde

1-methylpyrrole-3-carbaldehyde (PubChem CID 3751373) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 1-methylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-methylpyrrole-3-carbaldehyde
PubChem CID3751373
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name1-methylpyrrole-3-carbaldehyde
SMILESCn1ccc(C=O)c1
InChIInChI=1S/C6H7NO/c1-7-3-2-6(4-7)5-8/h2-5H,1H3
InChIKeyOXADKJPOZQYWIG-UHFFFAOYSA-N
XLogP0.84
TPSA22.00 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 ≤ 50.84
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-methylpyrrole-3-carbaldehyde?
The IUPAC name of 1-methylpyrrole-3-carbaldehyde (CID 3751373) is 1-methylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-methylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-methylpyrrole-3-carbaldehyde is Cn1ccc(C=O)c1.
What is the InChIKey of 1-methylpyrrole-3-carbaldehyde?
The InChIKey is OXADKJPOZQYWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-7-3-2-6(4-7)5-8/h2-5H,1H3.
What are the key properties of 1-methylpyrrole-3-carbaldehyde?
1-methylpyrrole-3-carbaldehyde has a molecular weight of 109.13 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-3-carbaldehyde is sourced from PubChem (CID 3751373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).