trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile

C21H16N6 — CID 51688794

IUPACtrans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(N1CCCCC1)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H16N6/c22-11-17(12-23)19(27-9-5-2-6-10-27)21(15-26)18(20(21,13-24)14-25)16-7-3-1-4-8-16/h1,3-4,7-8,18H,2,5-6,9-10H2/t18-,21+/m1/s1
InChIKeySRSOKKYNHVXFQA-NQIIRXRSSA-N
MW352.40 g/mol
LogP3.11
Rot. Bonds3

About trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile

trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile (PubChem CID 51688794) has the molecular formula C21H16N6 and a molecular weight of 352.40 g/mol. Its IUPAC name is trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Nametrans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile
PubChem CID51688794
Molecular FormulaC21H16N6
Molecular Weight352.40 g/mol
Exact Mass352.14
IUPAC Nametrans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(N1CCCCC1)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H16N6/c22-11-17(12-23)19(27-9-5-2-6-10-27)21(15-26)18(20(21,13-24)14-25)16-7-3-1-4-8-16/h1,3-4,7-8,18H,2,5-6,9-10H2/t18-,21+/m1/s1
InChIKeySRSOKKYNHVXFQA-NQIIRXRSSA-N
XLogP3.11
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
CID 95166998
3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile
CID 91972630
6-phenacyl-1-phenyl-6-azaspiro[2.5]octane-2,2-dicarbonitrile
CID 171987469
(2S,3R,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
CID 100865828
(2S,3S,4R,5R)-4-hydroxy-1,3,5-trimethyl-2-phenylpiperidine-4-carbonitrile
CID 98341597
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
(6-methyl-2-methylidene-4-phenyl-3,4-dihydro-1H-pyrimidin-5-yl)-piperidin-1-ylmethanone
CID 174192159
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
CID 3005089
4-phenyl-1-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43802845
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
[(1S,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-phenylcyclopropyl]-piperidin-1-ylmethanone
CID 139093014
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile?
The IUPAC name of trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile (CID 51688794) is trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile.
What is the SMILES notation for trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile?
The canonical SMILES for trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile is N#CC(C#N)=C(N1CCCCC1)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile?
The InChIKey is SRSOKKYNHVXFQA-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H16N6/c22-11-17(12-23)19(27-9-5-2-6-10-27)21(15-26)18(20(21,13-24)14-25)16-7-3-1-4-8-16/h1,3-4,7-8,18H,2,5-6,9-10H2/t18-,21+/m1/s1.
What are the key properties of trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile?
trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile has a molecular weight of 352.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile is sourced from PubChem (CID 51688794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).