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Details

Stereochemistry ACHIRAL
Molecular Formula C13H15NO2
Molecular Weight 217.2637
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(5-ETHYL-1,3-DIOXAN-2-YL)BENZONITRILE, TRANS-

SMILES

CC[C@H]1CO[C@@H](OC1)C2=CC=C(C=C2)C#N

InChI

InChIKey=YWSBRIQSYKROHJ-MJHDQNEOSA-N
InChI=1S/C13H15NO2/c1-2-10-8-15-13(16-9-10)12-5-3-11(7-14)4-6-12/h3-6,10,13H,2,8-9H2,1H3/t10-,13-

HIDE SMILES / InChI

Molecular Formula C13H15NO2
Molecular Weight 217.2637
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:15:03 GMT 2023
Edited
by admin
on Sat Dec 16 11:15:03 GMT 2023
Record UNII
2JUQ17861S
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(5-ETHYL-1,3-DIOXAN-2-YL)BENZONITRILE, TRANS-
Systematic Name English
BENZONITRILE, 4-(TRANS-5-ETHYL-1,3-DIOXAN-2-YL)-
Systematic Name English
BENZONITRILE, 4-(5-ETHYL-1,3-DIOXAN-2-YL)-, TRANS-
Common Name English
4-(5-ETHYL-1,3-DIOXAN-2-YL)BENZONITRILE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID30100503
Created by admin on Sat Dec 16 11:15:03 GMT 2023 , Edited by admin on Sat Dec 16 11:15:03 GMT 2023
PRIMARY
FDA UNII
2JUQ17861S
Created by admin on Sat Dec 16 11:15:03 GMT 2023 , Edited by admin on Sat Dec 16 11:15:03 GMT 2023
PRIMARY
CAS
74240-63-4
Created by admin on Sat Dec 16 11:15:03 GMT 2023 , Edited by admin on Sat Dec 16 11:15:03 GMT 2023
PRIMARY
CAS
84731-61-3
Created by admin on Sat Dec 16 11:15:03 GMT 2023 , Edited by admin on Sat Dec 16 11:15:03 GMT 2023
NON-SPECIFIC STEREOCHEMISTRY
ECHA (EC/EINECS)
283-820-3
Created by admin on Sat Dec 16 11:15:03 GMT 2023 , Edited by admin on Sat Dec 16 11:15:03 GMT 2023
PRIMARY