2,3-dinitrobutanedioic acid

C4H4N2O8 — CID 15362981

IUPAC2,3-dinitrobutanedioic acid
SMILESO=C(O)C(C(C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H4N2O8/c7-3(8)1(5(11)12)2(4(9)10)6(13)14/h1-2H,(H,7,8)(H,9,10)
InChIKeyNAXFJSAIANLJJV-UHFFFAOYSA-N
MW208.08 g/mol
LogP-1.55
Rot. Bonds5

About 2,3-dinitrobutanedioic acid

2,3-dinitrobutanedioic acid (PubChem CID 15362981) has the molecular formula C4H4N2O8 and a molecular weight of 208.08 g/mol. Its IUPAC name is 2,3-dinitrobutanedioic acid.

Molecular Properties

Compound Name2,3-dinitrobutanedioic acid
PubChem CID15362981
Molecular FormulaC4H4N2O8
Molecular Weight208.08 g/mol
Exact Mass208.00
IUPAC Name2,3-dinitrobutanedioic acid
SMILESO=C(O)C(C(C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H4N2O8/c7-3(8)1(5(11)12)2(4(9)10)6(13)14/h1-2H,(H,7,8)(H,9,10)
InChIKeyNAXFJSAIANLJJV-UHFFFAOYSA-N
XLogP-1.55
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.08
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrobutanedioic acid?
The IUPAC name of 2,3-dinitrobutanedioic acid (CID 15362981) is 2,3-dinitrobutanedioic acid.
What is the SMILES notation for 2,3-dinitrobutanedioic acid?
The canonical SMILES for 2,3-dinitrobutanedioic acid is O=C(O)C(C(C(=O)O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrobutanedioic acid?
The InChIKey is NAXFJSAIANLJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O8/c7-3(8)1(5(11)12)2(4(9)10)6(13)14/h1-2H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dinitrobutanedioic acid?
2,3-dinitrobutanedioic acid has a molecular weight of 208.08 g/mol, XLogP of -1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrobutanedioic acid is sourced from PubChem (CID 15362981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).