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

C13H11NO — CID 170475123

IUPAC4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
SMILESCC(=O)Cc1cccc(C#CCC#N)c1
InChIInChI=1S/C13H11NO/c1-11(15)9-13-7-4-6-12(10-13)5-2-3-8-14/h4,6-7,10H,3,9H2,1H3
InChIKeyRWBFXRJBTKYNGG-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.08
Rot. Bonds2

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

4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile (PubChem CID 170475123) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
PubChem CID170475123
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
SMILESCC(=O)Cc1cccc(C#CCC#N)c1
InChIInChI=1S/C13H11NO/c1-11(15)9-13-7-4-6-12(10-13)5-2-3-8-14/h4,6-7,10H,3,9H2,1H3
InChIKeyRWBFXRJBTKYNGG-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-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475120
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
CID 170475346
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-phosphanylphenyl)propan-2-one
CID 142179381
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(1-fluoroethyl)phenyl]propan-2-one
CID 84657401
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile (CID 170475123) is 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile is CC(=O)Cc1cccc(C#CCC#N)c1.
What is the InChIKey of 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile?
The InChIKey is RWBFXRJBTKYNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-11(15)9-13-7-4-6-12(10-13)5-2-3-8-14/h4,6-7,10H,3,9H2,1H3.
What are the key properties of 4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile?
4-[3-(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-[3-(2-oxopropyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).