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

C15H15N3O2 — CID 107972442

IUPAC2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C15H15N3O2/c1-3-20-12-6-4-11(5-7-12)13(8-16)15(19)14-9-18(2)10-17-14/h4-7,9-10,13H,3H2,1-2H3
InChIKeyPSCPGAOFLXTIAO-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.31
Rot. Bonds5

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

2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile (PubChem CID 107972442) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
PubChem CID107972442
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C15H15N3O2/c1-3-20-12-6-4-11(5-7-12)13(8-16)15(19)14-9-18(2)10-17-14/h4-7,9-10,13H,3H2,1-2H3
InChIKeyPSCPGAOFLXTIAO-UHFFFAOYSA-N
XLogP2.31
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
2-(3-methoxy-4-methylphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972440
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
2-(4-ethoxyphenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334740
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43157185
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
CID 43334715
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179045
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile (CID 107972442) is 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile is CCOc1ccc(C(C#N)C(=O)c2cn(C)cn2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
The InChIKey is PSCPGAOFLXTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-20-12-6-4-11(5-7-12)13(8-16)15(19)14-9-18(2)10-17-14/h4-7,9-10,13H,3H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile?
2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile has a molecular weight of 269.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 107972442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).