ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate

C12H13N3O5 — CID 124793739

IUPACethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
SMILESCCOC(=O)[C@H](C#N)c1c([N+](=O)[O-])cc(C)[n+]([O-])c1C
InChIInChI=1S/C12H13N3O5/c1-4-20-12(16)9(6-13)11-8(3)14(17)7(2)5-10(11)15(18)19/h5,9H,4H2,1-3H3/t9-/m1/s1
InChIKeyITIMXKKLUHCEEG-SECBINFHSA-N
MW279.25 g/mol
LogP1.02
Rot. Bonds4

About ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate

ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate (PubChem CID 124793739) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
PubChem CID124793739
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Nameethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
SMILESCCOC(=O)[C@H](C#N)c1c([N+](=O)[O-])cc(C)[n+]([O-])c1C
InChIInChI=1S/C12H13N3O5/c1-4-20-12(16)9(6-13)11-8(3)14(17)7(2)5-10(11)15(18)19/h5,9H,4H2,1-3H3/t9-/m1/s1
InChIKeyITIMXKKLUHCEEG-SECBINFHSA-N
XLogP1.02
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
CID 104571369
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate (CID 124793739) is ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate is CCOC(=O)[C@H](C#N)c1c([N+](=O)[O-])cc(C)[n+]([O-])c1C.
What is the InChIKey of ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate?
The InChIKey is ITIMXKKLUHCEEG-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-4-20-12(16)9(6-13)11-8(3)14(17)7(2)5-10(11)15(18)19/h5,9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate?
ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate has a molecular weight of 279.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate is sourced from PubChem (CID 124793739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).