2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile

C15H19NO4 — CID 42601240

IUPAC2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile
SMILESCOc1ccc(C(C#N)CCC2OCCO2)cc1OC
InChIInChI=1S/C15H19NO4/c1-17-13-5-3-11(9-14(13)18-2)12(10-16)4-6-15-19-7-8-20-15/h3,5,9,12,15H,4,6-8H2,1-2H3
InChIKeyZTXOJTGSUQSONK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.46
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile

2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile (PubChem CID 42601240) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile
PubChem CID42601240
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile
SMILESCOc1ccc(C(C#N)CCC2OCCO2)cc1OC
InChIInChI=1S/C15H19NO4/c1-17-13-5-3-11(9-14(13)18-2)12(10-16)4-6-15-19-7-8-20-15/h3,5,9,12,15H,4,6-8H2,1-2H3
InChIKeyZTXOJTGSUQSONK-UHFFFAOYSA-N
XLogP2.46
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile (CID 42601240) is 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile is COc1ccc(C(C#N)CCC2OCCO2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile?
The InChIKey is ZTXOJTGSUQSONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-17-13-5-3-11(9-14(13)18-2)12(10-16)4-6-15-19-7-8-20-15/h3,5,9,12,15H,4,6-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile?
2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile has a molecular weight of 277.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-(1,3-dioxolan-2-yl)butanenitrile is sourced from PubChem (CID 42601240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).