1H-pyrrole-2,5-dicarbaldehyde

C6H5NO2 — CID 2724957

IUPAC1H-pyrrole-2,5-dicarbaldehyde
SMILESO=Cc1ccc(C=O)[nH]1
InChIInChI=1S/C6H5NO2/c8-3-5-1-2-6(4-9)7-5/h1-4,7H
InChIKeyMKVBQBLIGAFRIY-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.64
Rot. Bonds2

About 1H-pyrrole-2,5-dicarbaldehyde

1H-pyrrole-2,5-dicarbaldehyde (PubChem CID 2724957) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 1H-pyrrole-2,5-dicarbaldehyde.

Molecular Properties

Compound Name1H-pyrrole-2,5-dicarbaldehyde
PubChem CID2724957
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name1H-pyrrole-2,5-dicarbaldehyde
SMILESO=Cc1ccc(C=O)[nH]1
InChIInChI=1S/C6H5NO2/c8-3-5-1-2-6(4-9)7-5/h1-4,7H
InChIKeyMKVBQBLIGAFRIY-UHFFFAOYSA-N
XLogP0.64
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.64
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 1H-pyrrole-2,5-dicarbaldehyde?
The IUPAC name of 1H-pyrrole-2,5-dicarbaldehyde (CID 2724957) is 1H-pyrrole-2,5-dicarbaldehyde.
What is the SMILES notation for 1H-pyrrole-2,5-dicarbaldehyde?
The canonical SMILES for 1H-pyrrole-2,5-dicarbaldehyde is O=Cc1ccc(C=O)[nH]1.
What is the InChIKey of 1H-pyrrole-2,5-dicarbaldehyde?
The InChIKey is MKVBQBLIGAFRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-3-5-1-2-6(4-9)7-5/h1-4,7H.
What are the key properties of 1H-pyrrole-2,5-dicarbaldehyde?
1H-pyrrole-2,5-dicarbaldehyde has a molecular weight of 123.11 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-2,5-dicarbaldehyde is sourced from PubChem (CID 2724957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).