2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile

C14H13N3O2 — CID 114022657

IUPAC2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C14H13N3O2/c1-17-8-13(16-9-17)14(18)12(7-15)10-3-5-11(19-2)6-4-10/h3-6,8-9,12H,1-2H3
InChIKeyGFALPLJEZSTIPO-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.92
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile

2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile (PubChem CID 114022657) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
PubChem CID114022657
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C14H13N3O2/c1-17-8-13(16-9-17)14(18)12(7-15)10-3-5-11(19-2)6-4-10/h3-6,8-9,12H,1-2H3
InChIKeyGFALPLJEZSTIPO-UHFFFAOYSA-N
XLogP1.92
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972442
2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972440
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 79990794
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile (CID 114022657) is 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)c2cn(C)cn2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The InChIKey is GFALPLJEZSTIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17-8-13(16-9-17)14(18)12(7-15)10-3-5-11(19-2)6-4-10/h3-6,8-9,12H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile has a molecular weight of 255.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 114022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).