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Y5T : Summary

Code

Y5T

One-letter code

X

Molecule name

2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-(2-methylpyridin-4-yl)-5-nitro-benzamide

Formula

C13 H10 Cl N3 O3

Formal charge

0

Molecular weight

291.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
SMILES CACTVS 3.385 Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18)

IUPAC InChI key

SQONBECQQLGCLE-UHFFFAOYSA-N
Y5T

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned