sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride

C11H9N4NaO5 — CID 173183011

IUPACsodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
SMILESCCOC(=O)C(C#N)c1ccc([N+](=O)[O-])c2nonc12.[H-].[Na+]
InChIInChI=1S/C11H8N4O5.Na.H/c1-2-19-11(16)7(5-12)6-3-4-8(15(17)18)10-9(6)13-20-14-10;;/h3-4,7H,2H2,1H3;;/q;+1;-1
InChIKeyVDXFOPNPOUSEBW-UHFFFAOYSA-N
MW300.21 g/mol
LogP-1.58
Rot. Bonds4

About sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride

sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride (PubChem CID 173183011) has the molecular formula C11H9N4NaO5 and a molecular weight of 300.21 g/mol. Its IUPAC name is sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride.

Molecular Properties

Compound Namesodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
PubChem CID173183011
Molecular FormulaC11H9N4NaO5
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC Namesodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
SMILESCCOC(=O)C(C#N)c1ccc([N+](=O)[O-])c2nonc12.[H-].[Na+]
InChIInChI=1S/C11H8N4O5.Na.H/c1-2-19-11(16)7(5-12)6-3-4-8(15(17)18)10-9(6)13-20-14-10;;/h3-4,7H,2H2,1H3;;/q;+1;-1
InChIKeyVDXFOPNPOUSEBW-UHFFFAOYSA-N
XLogP-1.58
TPSA132.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
CID 22016121
CID 87882695
CID 87882695
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398
ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
CID 104571369

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride?
The IUPAC name of sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride (CID 173183011) is sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride.
What is the SMILES notation for sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride?
The canonical SMILES for sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride is CCOC(=O)C(C#N)c1ccc([N+](=O)[O-])c2nonc12.[H-].[Na+].
What is the InChIKey of sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride?
The InChIKey is VDXFOPNPOUSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5.Na.H/c1-2-19-11(16)7(5-12)6-3-4-8(15(17)18)10-9(6)13-20-14-10;;/h3-4,7H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride?
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride has a molecular weight of 300.21 g/mol, XLogP of -1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride is sourced from PubChem (CID 173183011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).