4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile

C17H16N2O3 — CID 45113132

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
SMILESCC1(C)CC(/C=C/c2ccc3c(c2)OCO3)=C(C#N)C(=O)N1
InChIInChI=1S/C17H16N2O3/c1-17(2)8-12(13(9-18)16(20)19-17)5-3-11-4-6-14-15(7-11)22-10-21-14/h3-7H,8,10H2,1-2H3,(H,19,20)/b5-3+
InChIKeyARKDATMNVPDEEE-HWKANZROSA-N
MW296.33 g/mol
LogP2.55
Rot. Bonds2

About 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile (PubChem CID 45113132) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
PubChem CID45113132
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
SMILESCC1(C)CC(/C=C/c2ccc3c(c2)OCO3)=C(C#N)C(=O)N1
InChIInChI=1S/C17H16N2O3/c1-17(2)8-12(13(9-18)16(20)19-17)5-3-11-4-6-14-15(7-11)22-10-21-14/h3-7H,8,10H2,1-2H3,(H,19,20)/b5-3+
InChIKeyARKDATMNVPDEEE-HWKANZROSA-N
XLogP2.55
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile with MolForge

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Related Compounds

2,2-dimethyl-4-[(E)-2-(2-methylphenyl)ethenyl]-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 45113016
(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile
CID 92540142
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 59815185
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile (CID 45113132) is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile is CC1(C)CC(/C=C/c2ccc3c(c2)OCO3)=C(C#N)C(=O)N1.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is ARKDATMNVPDEEE-HWKANZROSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2)8-12(13(9-18)16(20)19-17)5-3-11-4-6-14-15(7-11)22-10-21-14/h3-7H,8,10H2,1-2H3,(H,19,20)/b5-3+.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile?
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 45113132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).