4,4-dimethoxy-2-phenylbutanenitrile

C12H15NO2 — CID 10584369

IUPAC4,4-dimethoxy-2-phenylbutanenitrile
SMILESCOC(CC(C#N)c1ccccc1)OC
InChIInChI=1S/C12H15NO2/c1-14-12(15-2)8-11(9-13)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyUTJQKOPFOXQGRT-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.30
Rot. Bonds5

About 4,4-dimethoxy-2-phenylbutanenitrile

4,4-dimethoxy-2-phenylbutanenitrile (PubChem CID 10584369) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4,4-dimethoxy-2-phenylbutanenitrile.

Molecular Properties

Compound Name4,4-dimethoxy-2-phenylbutanenitrile
PubChem CID10584369
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4,4-dimethoxy-2-phenylbutanenitrile
SMILESCOC(CC(C#N)c1ccccc1)OC
InChIInChI=1S/C12H15NO2/c1-14-12(15-2)8-11(9-13)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyUTJQKOPFOXQGRT-UHFFFAOYSA-N
XLogP2.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-phenylbutanenitrile?
The IUPAC name of 4,4-dimethoxy-2-phenylbutanenitrile (CID 10584369) is 4,4-dimethoxy-2-phenylbutanenitrile.
What is the SMILES notation for 4,4-dimethoxy-2-phenylbutanenitrile?
The canonical SMILES for 4,4-dimethoxy-2-phenylbutanenitrile is COC(CC(C#N)c1ccccc1)OC.
What is the InChIKey of 4,4-dimethoxy-2-phenylbutanenitrile?
The InChIKey is UTJQKOPFOXQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-12(15-2)8-11(9-13)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3.
What are the key properties of 4,4-dimethoxy-2-phenylbutanenitrile?
4,4-dimethoxy-2-phenylbutanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-phenylbutanenitrile is sourced from PubChem (CID 10584369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).