4-acetyl-3-but-3-ynoxybenzonitrile

C13H11NO2 — CID 106795028

IUPAC4-acetyl-3-but-3-ynoxybenzonitrile
SMILESC#CCCOc1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C13H11NO2/c1-3-4-7-16-13-8-11(9-14)5-6-12(13)10(2)15/h1,5-6,8H,4,7H2,2H3
InChIKeyZATBNTISPPUJJO-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.16
Rot. Bonds4

About 4-acetyl-3-but-3-ynoxybenzonitrile

4-acetyl-3-but-3-ynoxybenzonitrile (PubChem CID 106795028) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-acetyl-3-but-3-ynoxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-but-3-ynoxybenzonitrile
PubChem CID106795028
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-acetyl-3-but-3-ynoxybenzonitrile
SMILESC#CCCOc1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C13H11NO2/c1-3-4-7-16-13-8-11(9-14)5-6-12(13)10(2)15/h1,5-6,8H,4,7H2,2H3
InChIKeyZATBNTISPPUJJO-UHFFFAOYSA-N
XLogP2.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-acetyl-3-but-3-ynoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-3-methoxybenzonitrile
CID 70047109
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-but-3-ynoxybenzonitrile?
The IUPAC name of 4-acetyl-3-but-3-ynoxybenzonitrile (CID 106795028) is 4-acetyl-3-but-3-ynoxybenzonitrile.
What is the SMILES notation for 4-acetyl-3-but-3-ynoxybenzonitrile?
The canonical SMILES for 4-acetyl-3-but-3-ynoxybenzonitrile is C#CCCOc1cc(C#N)ccc1C(C)=O.
What is the InChIKey of 4-acetyl-3-but-3-ynoxybenzonitrile?
The InChIKey is ZATBNTISPPUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-3-4-7-16-13-8-11(9-14)5-6-12(13)10(2)15/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 4-acetyl-3-but-3-ynoxybenzonitrile?
4-acetyl-3-but-3-ynoxybenzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-but-3-ynoxybenzonitrile is sourced from PubChem (CID 106795028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).