4-[2-(4-nitrophenyl)ethynyl]benzaldehyde

C15H9NO3 — CID 71350148

IUPAC4-[2-(4-nitrophenyl)ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H9NO3/c17-11-14-5-3-12(4-6-14)1-2-13-7-9-15(10-8-13)16(18)19/h3-11H
InChIKeyOBPVXJVFAMDMDQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.81
Rot. Bonds2

About 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde

4-[2-(4-nitrophenyl)ethynyl]benzaldehyde (PubChem CID 71350148) has the molecular formula C15H9NO3 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethynyl]benzaldehyde
PubChem CID71350148
Molecular FormulaC15H9NO3
Molecular Weight251.24 g/mol
Exact Mass251.06
IUPAC Name4-[2-(4-nitrophenyl)ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H9NO3/c17-11-14-5-3-12(4-6-14)1-2-13-7-9-15(10-8-13)16(18)19/h3-11H
InChIKeyOBPVXJVFAMDMDQ-UHFFFAOYSA-N
XLogP2.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde?
The IUPAC name of 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde (CID 71350148) is 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde?
The InChIKey is OBPVXJVFAMDMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3/c17-11-14-5-3-12(4-6-14)1-2-13-7-9-15(10-8-13)16(18)19/h3-11H.
What are the key properties of 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde?
4-[2-(4-nitrophenyl)ethynyl]benzaldehyde has a molecular weight of 251.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 71350148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).