4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde

C17H13NO — CID 58276752

IUPAC4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2cccc(C3=NCC=C3)c2)cc1
InChIInChI=1S/C17H13NO/c19-12-13-6-8-14(9-7-13)15-3-1-4-16(11-15)17-5-2-10-18-17/h1-9,11-12H,10H2
InChIKeyAVTBCFIBSZEVPX-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.53
Rot. Bonds3

About 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde

4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde (PubChem CID 58276752) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde
PubChem CID58276752
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2cccc(C3=NCC=C3)c2)cc1
InChIInChI=1S/C17H13NO/c19-12-13-6-8-14(9-7-13)15-3-1-4-16(11-15)17-5-2-10-18-17/h1-9,11-12H,10H2
InChIKeyAVTBCFIBSZEVPX-UHFFFAOYSA-N
XLogP3.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde?
The IUPAC name of 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde (CID 58276752) is 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde.
What is the SMILES notation for 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde?
The canonical SMILES for 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde is O=Cc1ccc(-c2cccc(C3=NCC=C3)c2)cc1.
What is the InChIKey of 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde?
The InChIKey is AVTBCFIBSZEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c19-12-13-6-8-14(9-7-13)15-3-1-4-16(11-15)17-5-2-10-18-17/h1-9,11-12H,10H2.
What are the key properties of 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde?
4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde has a molecular weight of 247.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2H-pyrrol-5-yl)phenyl]benzaldehyde is sourced from PubChem (CID 58276752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).