Summary

IMPPAT Phytochemical identifier: IMPHY004874

Phytochemical name: N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide

Synonymous chemical names:
imide

External chemical identifiers:
CID:443040, ChEMBL:CHEMBL2289026, ChEBI:5877, ZINC:ZINC000000900641

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Chemical structure information

SMILES:
O=C1C2=C(C(=O)N1c1ccc(cc1)Br)CCCC2

InChI:
InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

InChIKey:
DEMFUFJSZCRLRV-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)N5cccccc6))Br)))))))CCCC6

Functional groups:
cBr, cN1C(=O)C(C)=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(CCCC2)C(=O)N1c1ccccc1

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)N1C1CCCCC1

Scaffold Graph level:
CC1C2CCCCC2C(C)C1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolines

ClassyFire Subclass: Phenylpyrrolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: -0.612

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Chemical structure download