4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile

C17H9NO2 — CID 156774981

IUPAC4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile
SMILESN#Cc1ccc(C#CC(=O)c2ccccc2C=O)cc1
InChIInChI=1S/C17H9NO2/c18-11-14-7-5-13(6-8-14)9-10-17(20)16-4-2-1-3-15(16)12-19/h1-8,12H
InChIKeyBICMJUUFLPKWJU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.61
Rot. Bonds2

About 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile

4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile (PubChem CID 156774981) has the molecular formula C17H9NO2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile
PubChem CID156774981
Molecular FormulaC17H9NO2
Molecular Weight259.26 g/mol
Exact Mass259.06
IUPAC Name4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile
SMILESN#Cc1ccc(C#CC(=O)c2ccccc2C=O)cc1
InChIInChI=1S/C17H9NO2/c18-11-14-7-5-13(6-8-14)9-10-17(20)16-4-2-1-3-15(16)12-19/h1-8,12H
InChIKeyBICMJUUFLPKWJU-UHFFFAOYSA-N
XLogP2.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-cyanophenyl)ethyl]-2-formylbenzamide
CID 160631823
5-cyano-2-formylbenzoic acid
CID 130827836
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
2-formylbenzoyl iodide
CID 88830490
4-(2-oxaldehydoylphenyl)benzonitrile
CID 21314406
2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
CID 166643291
1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 166445967
N-(2-cyanoethylsulfanyl)-2-formylbenzamide
CID 88943937
4-[2-(2-hydroxyphenyl)-2-oxoethyl]benzonitrile
CID 148916295
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-formylbenzoic acid;methoxymethane
CID 90858085

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile?
The IUPAC name of 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile (CID 156774981) is 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile?
The canonical SMILES for 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile is N#Cc1ccc(C#CC(=O)c2ccccc2C=O)cc1.
What is the InChIKey of 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile?
The InChIKey is BICMJUUFLPKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO2/c18-11-14-7-5-13(6-8-14)9-10-17(20)16-4-2-1-3-15(16)12-19/h1-8,12H.
What are the key properties of 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile?
4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-formylphenyl)-3-oxoprop-1-ynyl]benzonitrile is sourced from PubChem (CID 156774981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).