3-(4-acetylphenyl)prop-2-ynenitrile;ethane

C13H13NO — CID 162756022

IUPAC3-(4-acetylphenyl)prop-2-ynenitrile;ethane
SMILESCC.CC(=O)c1ccc(C#CC#N)cc1
InChIInChI=1S/C11H7NO.C2H6/c1-9(13)11-6-4-10(5-7-11)3-2-8-12;1-2/h4-7H,1H3;1-2H3
InChIKeyNHKRTDPSKFZWLV-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.79
Rot. Bonds1

About 3-(4-acetylphenyl)prop-2-ynenitrile;ethane

3-(4-acetylphenyl)prop-2-ynenitrile;ethane (PubChem CID 162756022) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(4-acetylphenyl)prop-2-ynenitrile;ethane.

Molecular Properties

Compound Name3-(4-acetylphenyl)prop-2-ynenitrile;ethane
PubChem CID162756022
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-(4-acetylphenyl)prop-2-ynenitrile;ethane
SMILESCC.CC(=O)c1ccc(C#CC#N)cc1
InChIInChI=1S/C11H7NO.C2H6/c1-9(13)11-6-4-10(5-7-11)3-2-8-12;1-2/h4-7H,1H3;1-2H3
InChIKeyNHKRTDPSKFZWLV-UHFFFAOYSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
CID 135171701
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
2-[2-[[4-(2-cyanoethynyl)benzoyl]amino]ethyldisulfanyl]ethylazanium
CID 140718275
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
acetonitrile;1-phenylethanone
CID 67822280
4-[4-(4-carbonochloridoylphenyl)buta-1,3-diynyl]benzoyl chloride
CID 14793293

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)prop-2-ynenitrile;ethane?
The IUPAC name of 3-(4-acetylphenyl)prop-2-ynenitrile;ethane (CID 162756022) is 3-(4-acetylphenyl)prop-2-ynenitrile;ethane.
What is the SMILES notation for 3-(4-acetylphenyl)prop-2-ynenitrile;ethane?
The canonical SMILES for 3-(4-acetylphenyl)prop-2-ynenitrile;ethane is CC.CC(=O)c1ccc(C#CC#N)cc1.
What is the InChIKey of 3-(4-acetylphenyl)prop-2-ynenitrile;ethane?
The InChIKey is NHKRTDPSKFZWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO.C2H6/c1-9(13)11-6-4-10(5-7-11)3-2-8-12;1-2/h4-7H,1H3;1-2H3.
What are the key properties of 3-(4-acetylphenyl)prop-2-ynenitrile;ethane?
3-(4-acetylphenyl)prop-2-ynenitrile;ethane has a molecular weight of 199.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)prop-2-ynenitrile;ethane is sourced from PubChem (CID 162756022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).