1-methylpyrrole-2,4-dicarbaldehyde

C7H7NO2 — CID 12676271

IUPAC1-methylpyrrole-2,4-dicarbaldehyde
SMILESCn1cc(C=O)cc1C=O
InChIInChI=1S/C7H7NO2/c1-8-3-6(4-9)2-7(8)5-10/h2-5H,1H3
InChIKeyZDXIMTQLHAQGIZ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.65
Rot. Bonds2

About 1-methylpyrrole-2,4-dicarbaldehyde

1-methylpyrrole-2,4-dicarbaldehyde (PubChem CID 12676271) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-methylpyrrole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name1-methylpyrrole-2,4-dicarbaldehyde
PubChem CID12676271
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1-methylpyrrole-2,4-dicarbaldehyde
SMILESCn1cc(C=O)cc1C=O
InChIInChI=1S/C7H7NO2/c1-8-3-6(4-9)2-7(8)5-10/h2-5H,1H3
InChIKeyZDXIMTQLHAQGIZ-UHFFFAOYSA-N
XLogP0.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2,4-dicarbaldehyde?
The IUPAC name of 1-methylpyrrole-2,4-dicarbaldehyde (CID 12676271) is 1-methylpyrrole-2,4-dicarbaldehyde.
What is the SMILES notation for 1-methylpyrrole-2,4-dicarbaldehyde?
The canonical SMILES for 1-methylpyrrole-2,4-dicarbaldehyde is Cn1cc(C=O)cc1C=O.
What is the InChIKey of 1-methylpyrrole-2,4-dicarbaldehyde?
The InChIKey is ZDXIMTQLHAQGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-8-3-6(4-9)2-7(8)5-10/h2-5H,1H3.
What are the key properties of 1-methylpyrrole-2,4-dicarbaldehyde?
1-methylpyrrole-2,4-dicarbaldehyde has a molecular weight of 137.14 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-2,4-dicarbaldehyde is sourced from PubChem (CID 12676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).