ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate

C11H8N4O6 — CID 22016142

IUPACethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
SMILESCCOC(=O)C(C#N)c1ccc([N+](=O)[O-])c2c1no[n+]2[O-]
InChIInChI=1S/C11H8N4O6/c1-2-20-11(16)7(5-12)6-3-4-8(14(17)18)10-9(6)13-21-15(10)19/h3-4,7H,2H2,1H3
InChIKeyCRSSMWHWSIMTJT-UHFFFAOYSA-N
MW292.21 g/mol
LogP0.54
Rot. Bonds4

About ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate

ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate (PubChem CID 22016142) has the molecular formula C11H8N4O6 and a molecular weight of 292.21 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
PubChem CID22016142
Molecular FormulaC11H8N4O6
Molecular Weight292.21 g/mol
Exact Mass292.04
IUPAC Nameethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
SMILESCCOC(=O)C(C#N)c1ccc([N+](=O)[O-])c2c1no[n+]2[O-]
InChIInChI=1S/C11H8N4O6/c1-2-20-11(16)7(5-12)6-3-4-8(14(17)18)10-9(6)13-21-15(10)19/h3-4,7H,2H2,1H3
InChIKeyCRSSMWHWSIMTJT-UHFFFAOYSA-N
XLogP0.54
TPSA146.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
CID 22016121
ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 124793739
CID 87882695
CID 87882695
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate (CID 22016142) is ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate is CCOC(=O)C(C#N)c1ccc([N+](=O)[O-])c2c1no[n+]2[O-].
What is the InChIKey of ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate?
The InChIKey is CRSSMWHWSIMTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O6/c1-2-20-11(16)7(5-12)6-3-4-8(14(17)18)10-9(6)13-21-15(10)19/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate?
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate has a molecular weight of 292.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate is sourced from PubChem (CID 22016142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).