trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile

C20H13ClN6O — CID 95166998

IUPACtrans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(N1CCOCC1)[C@]1(C#N)[C@H](c2ccccc2Cl)C1(C#N)C#N
InChIInChI=1S/C20H13ClN6O/c21-16-4-2-1-3-15(16)17-19(11-24,12-25)20(17,13-26)18(14(9-22)10-23)27-5-7-28-8-6-27/h1-4,17H,5-8H2/t17-,20+/m1/s1
InChIKeyPGOALIYKPGHXRO-XLIONFOSSA-N
MW388.82 g/mol
LogP2.61
Rot. Bonds3

About trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile

trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile (PubChem CID 95166998) has the molecular formula C20H13ClN6O and a molecular weight of 388.82 g/mol. Its IUPAC name is trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Nametrans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
PubChem CID95166998
Molecular FormulaC20H13ClN6O
Molecular Weight388.82 g/mol
Exact Mass388.08
IUPAC Nametrans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(N1CCOCC1)[C@]1(C#N)[C@H](c2ccccc2Cl)C1(C#N)C#N
InChIInChI=1S/C20H13ClN6O/c21-16-4-2-1-3-15(16)17-19(11-24,12-25)20(17,13-26)18(14(9-22)10-23)27-5-7-28-8-6-27/h1-4,17H,5-8H2/t17-,20+/m1/s1
InChIKeyPGOALIYKPGHXRO-XLIONFOSSA-N
XLogP2.61
TPSA131.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-(2R,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
CID 95166996
trans-(2S,3S)-2-(2,2-dicyano-1-piperidin-1-ylethenyl)-3-phenylcyclopropane-1,1,2-tricarbonitrile
CID 51688794
1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 91741869
(4R)-4-(2-chlorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 40563254
4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584069
1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 91767867
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900655
2-(2-chlorophenyl)-N-(2-methylpropyl)morpholine-4-carboxamide
CID 110609422
1-(1-morpholin-4-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)cyclopropane-1-carbonitrile
CID 134078061
(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile
CID 101256409
(2-chlorophenyl)-[2-(2-chlorophenyl)morpholin-4-yl]methanone
CID 110326868
N-[1-(2-chlorophenyl)ethyl]morpholine-4-carboxamide
CID 115575696

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile?
The IUPAC name of trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile (CID 95166998) is trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile.
What is the SMILES notation for trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile?
The canonical SMILES for trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile is N#CC(C#N)=C(N1CCOCC1)[C@]1(C#N)[C@H](c2ccccc2Cl)C1(C#N)C#N.
What is the InChIKey of trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile?
The InChIKey is PGOALIYKPGHXRO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H13ClN6O/c21-16-4-2-1-3-15(16)17-19(11-24,12-25)20(17,13-26)18(14(9-22)10-23)27-5-7-28-8-6-27/h1-4,17H,5-8H2/t17-,20+/m1/s1.
What are the key properties of trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile?
trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile has a molecular weight of 388.82 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile is sourced from PubChem (CID 95166998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).