Structural Complex
Chemical ID: RVV
IUPAC Name: 2,4-dimethylpyridine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccncc1
InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C7 H9 N
Molecular weight: 107.153
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 8
Systematic name
Program Version Descriptor
ACDLabs 12.01 2,4-dimethylpyridine
OpenEye OEToolkits 2.0.7 2,4-dimethylpyridine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Cc1cc(C)ncc1
InChI InChI 1.03 InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
InChIKey InChI 1.03 JYYNAJVZFGKDEQ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccnc(C)c1
SMILES CACTVS 3.385 Cc1ccnc(C)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccnc(c1)C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(c1)C
Chemical Database Mapping
Database Reference ID
PubChem 7936
ChEBI 192115
ZINC ZINC000008294954
SureChEMBL SCHEMBL44068
HMDB HMDB0032244
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