(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile

C13H11NO — CID 125036021

IUPAC(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile
SMILESCOc1cccc2c1[C@@H]1C[C@@]3(C#N)[C@@H]1[C@@H]23
InChIInChI=1S/C13H11NO/c1-15-9-4-2-3-7-10(9)8-5-13(6-14)11(7)12(8)13/h2-4,8,11-12H,5H2,1H3/t8-,11+,12-,13-/m0/s1
InChIKeySUWKNWGRJKHXTG-MHNYQROPSA-N
MW197.24 g/mol
LogP2.42
Rot. Bonds1

About (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile

(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile (PubChem CID 125036021) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile
PubChem CID125036021
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile
SMILESCOc1cccc2c1[C@@H]1C[C@@]3(C#N)[C@@H]1[C@@H]23
InChIInChI=1S/C13H11NO/c1-15-9-4-2-3-7-10(9)8-5-13(6-14)11(7)12(8)13/h2-4,8,11-12H,5H2,1H3/t8-,11+,12-,13-/m0/s1
InChIKeySUWKNWGRJKHXTG-MHNYQROPSA-N
XLogP2.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3352702
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CID 12651971
(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene
CID 98556362
2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 2751882
2-(5-ethyl-2-methoxyphenyl)-1-methylcyclopropane-1-carbonitrile
CID 116842005
2-(2,6-dimethoxyphenyl)-3-methylpyrrolidine
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CID 139587454
(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 43155465
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
2-(2,6-dimethoxyphenyl)-4,4-dimethylcyclohexan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile?
The IUPAC name of (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile (CID 125036021) is (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile.
What is the SMILES notation for (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile?
The canonical SMILES for (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile is COc1cccc2c1[C@@H]1C[C@@]3(C#N)[C@@H]1[C@@H]23.
What is the InChIKey of (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile?
The InChIKey is SUWKNWGRJKHXTG-MHNYQROPSA-N. The full InChI is InChI=1S/C13H11NO/c1-15-9-4-2-3-7-10(9)8-5-13(6-14)11(7)12(8)13/h2-4,8,11-12H,5H2,1H3/t8-,11+,12-,13-/m0/s1.
What are the key properties of (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile?
(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile is sourced from PubChem (CID 125036021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).