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

C13H8N2O — CID 170475485

IUPAC4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1C(=O)CC#N
InChIInChI=1S/C13H8N2O/c14-9-4-3-6-11-5-1-2-7-12(11)13(16)8-10-15/h1-2,5,7H,4,8H2
InChIKeyYIAFHMXYOIUYMW-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.05
Rot. Bonds2

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

4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile (PubChem CID 170475485) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
PubChem CID170475485
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1C(=O)CC#N
InChIInChI=1S/C13H8N2O/c14-9-4-3-6-11-5-1-2-7-12(11)13(16)8-10-15/h1-2,5,7H,4,8H2
InChIKeyYIAFHMXYOIUYMW-UHFFFAOYSA-N
XLogP2.05
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
N-[2-(3-cyanoprop-1-ynyl)phenyl]acetamide
CID 170475269
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid
CID 170475348
3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169453908
CID 88763605
CID 88763605
4-[2-(chloromethyl)phenyl]but-3-ynenitrile
CID 170475842
2-(4-bromobutanoyl)benzonitrile
CID 146009980
4-(2-ethenylphenyl)but-3-ynenitrile
CID 170474352
3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
CID 170475142
2-octanoylbenzonitrile
CID 141041732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile (CID 170475485) is 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile is N#CCC#Cc1ccccc1C(=O)CC#N.
What is the InChIKey of 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile?
The InChIKey is YIAFHMXYOIUYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O/c14-9-4-3-6-11-5-1-2-7-12(11)13(16)8-10-15/h1-2,5,7H,4,8H2.
What are the key properties of 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile?
4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile has a molecular weight of 208.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).