(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile

C16H16N2O2 — CID 823068

IUPAC(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile
SMILESCOc1ccc([C@@H]2CC=C[C@H](OC)C2(C#N)C#N)cc1
InChIInChI=1S/C16H16N2O2/c1-19-13-8-6-12(7-9-13)14-4-3-5-15(20-2)16(14,10-17)11-18/h3,5-9,14-15H,4H2,1-2H3/t14-,15-/m0/s1
InChIKeyCHYXEGYOWCRWJX-GJZGRUSLSA-N
MW268.32 g/mol
LogP2.79
Rot. Bonds3

About (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile

(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile (PubChem CID 823068) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile
PubChem CID823068
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile
SMILESCOc1ccc([C@@H]2CC=C[C@H](OC)C2(C#N)C#N)cc1
InChIInChI=1S/C16H16N2O2/c1-19-13-8-6-12(7-9-13)14-4-3-5-15(20-2)16(14,10-17)11-18/h3,5-9,14-15H,4H2,1-2H3/t14-,15-/m0/s1
InChIKeyCHYXEGYOWCRWJX-GJZGRUSLSA-N
XLogP2.79
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 10063718
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
(3S,3aR,7aS)-3-(4-methoxyphenyl)-1,2,3,4,5,7a-hexahydroisoindole-3a-carbonitrile
CID 46703992
trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
CID 141139260
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 10752503
2-(7-chloro-2-oxo-1H-quinolin-4-yl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
CID 132581046
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
S-methyl 5-(4-methoxyphenyl)-1-methylcyclopent-2-ene-1-carbothioate
CID 10945249
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile?
The IUPAC name of (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile (CID 823068) is (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile.
What is the SMILES notation for (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile?
The canonical SMILES for (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile is COc1ccc([C@@H]2CC=C[C@H](OC)C2(C#N)C#N)cc1.
What is the InChIKey of (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile?
The InChIKey is CHYXEGYOWCRWJX-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-13-8-6-12(7-9-13)14-4-3-5-15(20-2)16(14,10-17)11-18/h3,5-9,14-15H,4H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile?
(2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-methoxy-6-(4-methoxyphenyl)cyclohex-3-ene-1,1-dicarbonitrile is sourced from PubChem (CID 823068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).