3-(4-methoxyphenyl)-4-oxobut-3-enenitrile

C11H9NO2 — CID 141421008

IUPAC3-(4-methoxyphenyl)-4-oxobut-3-enenitrile
SMILESCOc1ccc(C(=C=O)CC#N)cc1
InChIInChI=1S/C11H9NO2/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-5H,6H2,1H3
InChIKeyHZEOXNNJVVULBC-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.82
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile

3-(4-methoxyphenyl)-4-oxobut-3-enenitrile (PubChem CID 141421008) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxobut-3-enenitrile
PubChem CID141421008
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-(4-methoxyphenyl)-4-oxobut-3-enenitrile
SMILESCOc1ccc(C(=C=O)CC#N)cc1
InChIInChI=1S/C11H9NO2/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-5H,6H2,1H3
InChIKeyHZEOXNNJVVULBC-UHFFFAOYSA-N
XLogP1.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate
CID 54165205
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
N-[(E)-(1-amino-2-cyanoethylidene)amino]-4-methoxybenzamide
CID 10823456
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile
CID 10340893
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
2-[[(E)-2-amino-2-(4-methoxyphenyl)ethenyl]amino]acetonitrile
CID 88958814
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
2-bromo-2-(hydroxymethyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 102279902

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile (CID 141421008) is 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile is COc1ccc(C(=C=O)CC#N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile?
The InChIKey is HZEOXNNJVVULBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-14-11-4-2-9(3-5-11)10(8-13)6-7-12/h2-5H,6H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile?
3-(4-methoxyphenyl)-4-oxobut-3-enenitrile has a molecular weight of 187.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxobut-3-enenitrile is sourced from PubChem (CID 141421008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).