3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile

C19H20N2O — CID 18328394

IUPAC3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile
SMILESCCC(C)COC1(C#N)C=CC(c2ccccc2)C(C#N)=C1
InChIInChI=1S/C19H20N2O/c1-3-15(2)13-22-19(14-21)10-9-18(17(11-19)12-20)16-7-5-4-6-8-16/h4-11,15,18H,3,13H2,1-2H3
InChIKeyBDOODZGRRYKZTA-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.12
Rot. Bonds5

About 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile

3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile (PubChem CID 18328394) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile
PubChem CID18328394
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile
SMILESCCC(C)COC1(C#N)C=CC(c2ccccc2)C(C#N)=C1
InChIInChI=1S/C19H20N2O/c1-3-15(2)13-22-19(14-21)10-9-18(17(11-19)12-20)16-7-5-4-6-8-16/h4-11,15,18H,3,13H2,1-2H3
InChIKeyBDOODZGRRYKZTA-UHFFFAOYSA-N
XLogP4.12
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyano-1-methoxy-4-phenylcyclohexa-2,5-dien-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67512847
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
1-methyl-4-phenyl-4H-pyridine-3-carbonitrile
CID 15852857
2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate
CID 70423505
1-[(2S)-2-methylbutoxy]-2-phenylbenzene
CID 57221058
2-(2-methylbutyl)-1,3-dihydroindene-2-carbonitrile
CID 65407468
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900
1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile
CID 70034569
1-[2-[1-[2-(1-hydroxyethoxy)ethoxy]-4-phenylcyclohexa-2,5-dien-1-yl]oxyethoxy]ethanol
CID 18793721
[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
CID 11177407
[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 70032492

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile?
The IUPAC name of 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile (CID 18328394) is 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile.
What is the SMILES notation for 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile?
The canonical SMILES for 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile is CCC(C)COC1(C#N)C=CC(c2ccccc2)C(C#N)=C1.
What is the InChIKey of 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile?
The InChIKey is BDOODZGRRYKZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-3-15(2)13-22-19(14-21)10-9-18(17(11-19)12-20)16-7-5-4-6-8-16/h4-11,15,18H,3,13H2,1-2H3.
What are the key properties of 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile?
3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile has a molecular weight of 292.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutoxy)-6-phenylcyclohexa-1,4-diene-1,3-dicarbonitrile is sourced from PubChem (CID 18328394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).