3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile

C17H15NO3 — CID 60975493

IUPAC3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(OC)c(C(=O)C(C#N)c2ccccc2)c1
InChIInChI=1S/C17H15NO3/c1-20-13-8-9-16(21-2)14(10-13)17(19)15(11-18)12-6-4-3-5-7-12/h3-10,15H,1-2H3
InChIKeyIPZLYKWIKBLYDN-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.19
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile

3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 60975493) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID60975493
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(OC)c(C(=O)C(C#N)c2ccccc2)c1
InChIInChI=1S/C17H15NO3/c1-20-13-8-9-16(21-2)14(10-13)17(19)15(11-18)12-6-4-3-5-7-12/h3-10,15H,1-2H3
InChIKeyIPZLYKWIKBLYDN-UHFFFAOYSA-N
XLogP3.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
2,5-dimethoxy-N-methyl-N-(1-phenylethyl)benzamide
CID 43022056
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile (CID 60975493) is 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile is COc1ccc(OC)c(C(=O)C(C#N)c2ccccc2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is IPZLYKWIKBLYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-13-8-9-16(21-2)14(10-13)17(19)15(11-18)12-6-4-3-5-7-12/h3-10,15H,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile?
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 281.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 60975493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).