4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile

C13H11NO — CID 170475120

IUPAC4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
SMILESCC(=O)Cc1ccc(C#CCC#N)cc1
InChIInChI=1S/C13H11NO/c1-11(15)10-13-7-5-12(6-8-13)4-2-3-9-14/h5-8H,3,10H2,1H3
InChIKeyYACFKZYPDVABOZ-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.08
Rot. Bonds2

About 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile

4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile (PubChem CID 170475120) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
PubChem CID170475120
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
SMILESCC(=O)Cc1ccc(C#CCC#N)cc1
InChIInChI=1S/C13H11NO/c1-11(15)10-13-7-5-12(6-8-13)4-2-3-9-14/h5-8H,3,10H2,1H3
InChIKeyYACFKZYPDVABOZ-UHFFFAOYSA-N
XLogP2.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.08
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

4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475123
4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
CID 170475275
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one
CID 162004262
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
4-[4-(cyanomethyl)phenyl]but-3-ynamide
CID 170473077

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile (CID 170475120) is 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile is CC(=O)Cc1ccc(C#CCC#N)cc1.
What is the InChIKey of 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile?
The InChIKey is YACFKZYPDVABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-11(15)10-13-7-5-12(6-8-13)4-2-3-9-14/h5-8H,3,10H2,1H3.
What are the key properties of 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile?
4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile has a molecular weight of 197.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).