Structural Complex
Chemical ID: A1DL0
IUPAC Name: Cinromide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C11 H12 Br N O
Molecular weight: 254.123
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 14
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2E)-3-(3-bromophenyl)-N-ethylprop-2-enamide
OpenEye OEToolkits 3.1.0.0 (~{E})-3-(3-bromophenyl)-~{N}-ethyl-prop-2-enamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Brc1cc(/C=C/C(=O)NCC)ccc1
InChI InChI 1.06 InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+
InChIKey InChI 1.06 LDCXGZCEMNMWIL-VOTSOKGWSA-N
SMILES_CANONICAL CACTVS 3.385 CCNC(=O)/C=C/c1cccc(Br)c1
SMILES CACTVS 3.385 CCNC(=O)C=Cc1cccc(Br)c1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCNC(=O)/C=C/c1cccc(c1)Br
SMILES OpenEye OEToolkits 3.1.0.0 CCNC(=O)C=Cc1cccc(c1)Br
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