Structural Complex
Chemical ID: V9P
IUPAC Name: 1-(2-chloroethyl)-1H-imidazole
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1c[nH]cn1
InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C5 H7 Cl N2
Molecular weight: 130.575
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 8
Systematic name
Program Version Descriptor
ACDLabs 12.01 1-(2-chloroethyl)-1H-imidazole
OpenEye OEToolkits 2.0.7 1-(2-chloroethyl)imidazole
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 ClCCn1ccnc1
InChI InChI 1.06 InChI=1S/C5H7ClN2/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3H2
InChIKey InChI 1.06 WQRYDDUXWFSPQG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 ClCCn1ccnc1
SMILES CACTVS 3.385 ClCCn1ccnc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cn(cn1)CCCl
SMILES OpenEye OEToolkits 2.0.7 c1cn(cn1)CCCl
Chemical Database Mapping
Database Reference ID
PubChem 2757504
ZINC ZINC000002569851
SureChEMBL SCHEMBL647237
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