5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde

C16H12N2O2 — CID 86100371

IUPAC5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(-c2cccc(-c3ccc(C=O)[nH]3)c2)[nH]1
InChIInChI=1S/C16H12N2O2/c19-9-13-4-6-15(17-13)11-2-1-3-12(8-11)16-7-5-14(10-20)18-16/h1-10,17-18H
InChIKeyCQYIBDMRIMMFPO-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.30
Rot. Bonds4

About 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde

5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 86100371) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde
PubChem CID86100371
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(-c2cccc(-c3ccc(C=O)[nH]3)c2)[nH]1
InChIInChI=1S/C16H12N2O2/c19-9-13-4-6-15(17-13)11-2-1-3-12(8-11)16-7-5-14(10-20)18-16/h1-10,17-18H
InChIKeyCQYIBDMRIMMFPO-UHFFFAOYSA-N
XLogP3.30
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde (CID 86100371) is 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(-c2cccc(-c3ccc(C=O)[nH]3)c2)[nH]1.
What is the InChIKey of 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is CQYIBDMRIMMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-9-13-4-6-15(17-13)11-2-1-3-12(8-11)16-7-5-14(10-20)18-16/h1-10,17-18H.
What are the key properties of 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde?
5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 264.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-formyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 86100371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).