4-(3,4-dimethoxyphenyl)but-3-ynenitrile

C12H11NO2 — CID 170475083

IUPAC4-(3,4-dimethoxyphenyl)but-3-ynenitrile
SMILESCOc1ccc(C#CCC#N)cc1OC
InChIInChI=1S/C12H11NO2/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h6-7,9H,4H2,1-2H3
InChIKeyZWXUHJOHXWQVFN-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.97
Rot. Bonds2

About 4-(3,4-dimethoxyphenyl)but-3-ynenitrile

4-(3,4-dimethoxyphenyl)but-3-ynenitrile (PubChem CID 170475083) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)but-3-ynenitrile
PubChem CID170475083
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(3,4-dimethoxyphenyl)but-3-ynenitrile
SMILESCOc1ccc(C#CCC#N)cc1OC
InChIInChI=1S/C12H11NO2/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h6-7,9H,4H2,1-2H3
InChIKeyZWXUHJOHXWQVFN-UHFFFAOYSA-N
XLogP1.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.97
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

4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475712
4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
2-(3,4-dimethoxyphenyl)ethynyl-trimethylsilane
CID 11160666
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
CID 171920433
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
CID 170474402
4-(2-methylquinolin-6-yl)but-3-ynenitrile
CID 170475554

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)but-3-ynenitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)but-3-ynenitrile (CID 170475083) is 4-(3,4-dimethoxyphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)but-3-ynenitrile is COc1ccc(C#CCC#N)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)but-3-ynenitrile?
The InChIKey is ZWXUHJOHXWQVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h6-7,9H,4H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)but-3-ynenitrile?
4-(3,4-dimethoxyphenyl)but-3-ynenitrile has a molecular weight of 201.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)but-3-ynenitrile is sourced from PubChem (CID 170475083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).