pyrrole-2,2-dicarbaldehyde

C6H5NO2 — CID 127256682

IUPACpyrrole-2,2-dicarbaldehyde
SMILESO=CC1(C=O)C=CC=N1
InChIInChI=1S/C6H5NO2/c8-4-6(5-9)2-1-3-7-6/h1-5H
InChIKeyDAEQKMXDUZDXNJ-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.24
Rot. Bonds2

About pyrrole-2,2-dicarbaldehyde

pyrrole-2,2-dicarbaldehyde (PubChem CID 127256682) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is pyrrole-2,2-dicarbaldehyde.

Molecular Properties

Compound Namepyrrole-2,2-dicarbaldehyde
PubChem CID127256682
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Namepyrrole-2,2-dicarbaldehyde
SMILESO=CC1(C=O)C=CC=N1
InChIInChI=1S/C6H5NO2/c8-4-6(5-9)2-1-3-7-6/h1-5H
InChIKeyDAEQKMXDUZDXNJ-UHFFFAOYSA-N
XLogP-0.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrole-2,2-dicarbaldehyde?
The IUPAC name of pyrrole-2,2-dicarbaldehyde (CID 127256682) is pyrrole-2,2-dicarbaldehyde.
What is the SMILES notation for pyrrole-2,2-dicarbaldehyde?
The canonical SMILES for pyrrole-2,2-dicarbaldehyde is O=CC1(C=O)C=CC=N1.
What is the InChIKey of pyrrole-2,2-dicarbaldehyde?
The InChIKey is DAEQKMXDUZDXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-4-6(5-9)2-1-3-7-6/h1-5H.
What are the key properties of pyrrole-2,2-dicarbaldehyde?
pyrrole-2,2-dicarbaldehyde has a molecular weight of 123.11 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-2,2-dicarbaldehyde is sourced from PubChem (CID 127256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).