(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile

C20H16N4O2 — CID 50936590

IUPAC(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile
SMILESCOc1ccc([C@@H]2C[C@]3(C)CC(=O)[C@@H]2C(C#N)(C#N)C3(C#N)C#N)cc1
InChIInChI=1S/C20H16N4O2/c1-18-7-15(13-3-5-14(26-2)6-4-13)17(16(25)8-18)19(9-21,10-22)20(18,11-23)12-24/h3-6,15,17H,7-8H2,1-2H3/t15-,17+,18+/m0/s1
InChIKeyQBQVXYQRBNNTGT-CGTJXYLNSA-N
MW344.37 g/mol
LogP2.84
Rot. Bonds2

About (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile

(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile (PubChem CID 50936590) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile
PubChem CID50936590
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile
SMILESCOc1ccc([C@@H]2C[C@]3(C)CC(=O)[C@@H]2C(C#N)(C#N)C3(C#N)C#N)cc1
InChIInChI=1S/C20H16N4O2/c1-18-7-15(13-3-5-14(26-2)6-4-13)17(16(25)8-18)19(9-21,10-22)20(18,11-23)12-24/h3-6,15,17H,7-8H2,1-2H3/t15-,17+,18+/m0/s1
InChIKeyQBQVXYQRBNNTGT-CGTJXYLNSA-N
XLogP2.84
TPSA121.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
CID 70198080
(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98055413
(1R,3R,4R,5R)-5-hydroxy-3-(4-methoxyphenyl)-4-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343456
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343380
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
CID 102419705
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
2-[4-(4-methoxyphenyl)phenyl]cyclopentan-1-amine
CID 69111845

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile?
The IUPAC name of (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile (CID 50936590) is (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile?
The canonical SMILES for (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile is COc1ccc([C@@H]2C[C@]3(C)CC(=O)[C@@H]2C(C#N)(C#N)C3(C#N)C#N)cc1.
What is the InChIKey of (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile?
The InChIKey is QBQVXYQRBNNTGT-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-18-7-15(13-3-5-14(26-2)6-4-13)17(16(25)8-18)19(9-21,10-22)20(18,11-23)12-24/h3-6,15,17H,7-8H2,1-2H3/t15-,17+,18+/m0/s1.
What are the key properties of (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile?
(1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile has a molecular weight of 344.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-5-(4-methoxyphenyl)-1-methyl-8-oxobicyclo[2.2.2]octane-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 50936590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).