3-methyl-1H-pyrrole-2,4-dicarbaldehyde

C7H7NO2 — CID 55300981

IUPAC3-methyl-1H-pyrrole-2,4-dicarbaldehyde
SMILESCc1c(C=O)c[nH]c1C=O
InChIInChI=1S/C7H7NO2/c1-5-6(3-9)2-8-7(5)4-10/h2-4,8H,1H3
InChIKeyCLYVKDVBFOPSCO-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.95
Rot. Bonds2

About 3-methyl-1H-pyrrole-2,4-dicarbaldehyde

3-methyl-1H-pyrrole-2,4-dicarbaldehyde (PubChem CID 55300981) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 3-methyl-1H-pyrrole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name3-methyl-1H-pyrrole-2,4-dicarbaldehyde
PubChem CID55300981
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name3-methyl-1H-pyrrole-2,4-dicarbaldehyde
SMILESCc1c(C=O)c[nH]c1C=O
InChIInChI=1S/C7H7NO2/c1-5-6(3-9)2-8-7(5)4-10/h2-4,8H,1H3
InChIKeyCLYVKDVBFOPSCO-UHFFFAOYSA-N
XLogP0.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.95
H-Bond Donors ≤ 51
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-1H-pyrrole-2,4-dicarbaldehyde?
The IUPAC name of 3-methyl-1H-pyrrole-2,4-dicarbaldehyde (CID 55300981) is 3-methyl-1H-pyrrole-2,4-dicarbaldehyde.
What is the SMILES notation for 3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
The canonical SMILES for 3-methyl-1H-pyrrole-2,4-dicarbaldehyde is Cc1c(C=O)c[nH]c1C=O.
What is the InChIKey of 3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
The InChIKey is CLYVKDVBFOPSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-5-6(3-9)2-8-7(5)4-10/h2-4,8H,1H3.
What are the key properties of 3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
3-methyl-1H-pyrrole-2,4-dicarbaldehyde has a molecular weight of 137.14 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyrrole-2,4-dicarbaldehyde is sourced from PubChem (CID 55300981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).