Summary

IMPPAT Phytochemical identifier: IMPHY004624

Phytochemical name: 2-Acetyl-1-pyrroline

Synonymous chemical names:
2-acetyl-1-pyrroline

External chemical identifiers:
CID:522834, ChEBI:67125, ZINC:ZINC000013305956, SureChEMBL:SCHEMBL329231, MolPort-002-345-707

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Chemical structure information

SMILES:
CC(=O)C1=NCCC1

InChI:
InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3

InChIKey:
DQBQWWSFRPLIAX-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=NCCC5

Functional groups:
CN=C(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCCC1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.006

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Chemical structure download