(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile

C16H17NO — CID 10752503

IUPAC(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOc1ccc([C@@H]2[C@H](C#N)[C@@H]3C=C[C@H]2CC3)cc1
InChIInChI=1S/C16H17NO/c1-18-14-8-6-13(7-9-14)16-12-4-2-11(3-5-12)15(16)10-17/h2,4,6-9,11-12,15-16H,3,5H2,1H3/t11-,12+,15-,16-/m1/s1
InChIKeyIJWWBFPZQODAEC-NOXHYTERSA-N
MW239.32 g/mol
LogP3.51
Rot. Bonds2

About (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 10752503) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID10752503
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOc1ccc([C@@H]2[C@H](C#N)[C@@H]3C=C[C@H]2CC3)cc1
InChIInChI=1S/C16H17NO/c1-18-14-8-6-13(7-9-14)16-12-4-2-11(3-5-12)15(16)10-17/h2,4,6-9,11-12,15-16H,3,5H2,1H3/t11-,12+,15-,16-/m1/s1
InChIKeyIJWWBFPZQODAEC-NOXHYTERSA-N
XLogP3.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102575898
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(1R,4R,5R)-5-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 102014475
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908
2-[[3-(4-methoxyphenyl)cyclobutyl]amino]cyclopentane-1-carbonitrile
CID 62962017
1-[2,3-diethyl-4-(4-methoxyphenyl)cyclobutyl]-4-methoxybenzene
CID 132838740
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 134830257

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 10752503) is (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile is COc1ccc([C@@H]2[C@H](C#N)[C@@H]3C=C[C@H]2CC3)cc1.
What is the InChIKey of (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is IJWWBFPZQODAEC-NOXHYTERSA-N. The full InChI is InChI=1S/C16H17NO/c1-18-14-8-6-13(7-9-14)16-12-4-2-11(3-5-12)15(16)10-17/h2,4,6-9,11-12,15-16H,3,5H2,1H3/t11-,12+,15-,16-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 10752503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).