Structural Complex
Chemical ID: A1KEV
IUPAC Name: 3-methylcinnolin-5-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2nnccc2c1
InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H
InChI Key: WCZVZNOTHYJIEI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C9 H9 N3
Molecular weight: 159.188
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 12
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-methylcinnolin-5-amine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C9H9N3/c1-6-5-7-8(10)3-2-4-9(7)12-11-6/h2-5H,10H2,1H3
InChIKey InChI 1.06 HOJQDQQMHMVETF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc2c(N)cccc2nn1
SMILES CACTVS 3.385 Cc1cc2c(N)cccc2nn1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc2c(cccc2nn1)N
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cccc2nn1)N
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