2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile

C13H15NO2 — CID 82078956

IUPAC2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
SMILESCOc1ccc(OC)c(C(C#N)=C(C)C)c1
InChIInChI=1S/C13H15NO2/c1-9(2)12(8-14)11-7-10(15-3)5-6-13(11)16-4/h5-7H,1-4H3
InChIKeyFABQAGPCDHJRRJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.02
Rot. Bonds3

About 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile

2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile (PubChem CID 82078956) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
PubChem CID82078956
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
SMILESCOc1ccc(OC)c(C(C#N)=C(C)C)c1
InChIInChI=1S/C13H15NO2/c1-9(2)12(8-14)11-7-10(15-3)5-6-13(11)16-4/h5-7H,1-4H3
InChIKeyFABQAGPCDHJRRJ-UHFFFAOYSA-N
XLogP3.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
2-[(Z)-but-2-en-2-yl]-1,4-dimethoxybenzene
CID 10035483
2-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 82075391
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile (CID 82078956) is 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile is COc1ccc(OC)c(C(C#N)=C(C)C)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile?
The InChIKey is FABQAGPCDHJRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(2)12(8-14)11-7-10(15-3)5-6-13(11)16-4/h5-7H,1-4H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile?
2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile has a molecular weight of 217.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 82078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).