2-cyano-2,2-dinitroacetate

C3N3O6- — CID 23331492

IUPAC2-cyano-2,2-dinitroacetate
SMILESN#CC(C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3HN3O6/c4-1-3(2(7)8,5(9)10)6(11)12/h(H,7,8)/p-1
InChIKeyZBYUHVXHWOWXEN-UHFFFAOYSA-M
MW174.05 g/mol
LogP-2.49
Rot. Bonds3

About 2-cyano-2,2-dinitroacetate

2-cyano-2,2-dinitroacetate (PubChem CID 23331492) has the molecular formula C3N3O6- and a molecular weight of 174.05 g/mol. Its IUPAC name is 2-cyano-2,2-dinitroacetate.

Molecular Properties

Compound Name2-cyano-2,2-dinitroacetate
PubChem CID23331492
Molecular FormulaC3N3O6-
Molecular Weight174.05 g/mol
Exact Mass173.98
IUPAC Name2-cyano-2,2-dinitroacetate
SMILESN#CC(C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3HN3O6/c4-1-3(2(7)8,5(9)10)6(11)12/h(H,7,8)/p-1
InChIKeyZBYUHVXHWOWXEN-UHFFFAOYSA-M
XLogP-2.49
TPSA150.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.05
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2,2-difluoro-2-nitroacetonitrile
CID 12695934
tris(nitric acid);scandium;tetrahydrate
CID 131874908
nitric acid;prop-2-enenitrile
CID 157263190
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
CID 174943641
dicalcium;carbonate;dinitrate
CID 19782802
dibismuth;carbonate;nitrate
CID 160867424
bis(manganese(2+));carbonate;nitrate
CID 162081205
oxalate nitrate
CID 22623470
nitric acid;dodecahydrate
CID 172786901
tris(nitric acid);hexahydrate
CID 161328835
potassium;sodium;acetate;nitrate;trihydrate
CID 171618284
azane;cyanamide;nitric acid
CID 175278857

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2,2-dinitroacetate?
The IUPAC name of 2-cyano-2,2-dinitroacetate (CID 23331492) is 2-cyano-2,2-dinitroacetate.
What is the SMILES notation for 2-cyano-2,2-dinitroacetate?
The canonical SMILES for 2-cyano-2,2-dinitroacetate is N#CC(C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-cyano-2,2-dinitroacetate?
The InChIKey is ZBYUHVXHWOWXEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HN3O6/c4-1-3(2(7)8,5(9)10)6(11)12/h(H,7,8)/p-1.
What are the key properties of 2-cyano-2,2-dinitroacetate?
2-cyano-2,2-dinitroacetate has a molecular weight of 174.05 g/mol, XLogP of -2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2,2-dinitroacetate is sourced from PubChem (CID 23331492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).