3-hydroxy-2-nitro-2-nitrooxybutanedioic acid

C4H4N2O10 — CID 174469906

IUPAC3-hydroxy-2-nitro-2-nitrooxybutanedioic acid
SMILESO=C(O)C(O)C(O[N+](=O)[O-])(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H4N2O10/c7-1(2(8)9)4(3(10)11,5(12)13)16-6(14)15/h1,7H,(H,8,9)(H,10,11)
InChIKeyINWUPXGRJWKFPC-UHFFFAOYSA-N
MW240.08 g/mol
LogP-2.30
Rot. Bonds6

About 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid

3-hydroxy-2-nitro-2-nitrooxybutanedioic acid (PubChem CID 174469906) has the molecular formula C4H4N2O10 and a molecular weight of 240.08 g/mol. Its IUPAC name is 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid.

Molecular Properties

Compound Name3-hydroxy-2-nitro-2-nitrooxybutanedioic acid
PubChem CID174469906
Molecular FormulaC4H4N2O10
Molecular Weight240.08 g/mol
Exact Mass239.99
IUPAC Name3-hydroxy-2-nitro-2-nitrooxybutanedioic acid
SMILESO=C(O)C(O)C(O[N+](=O)[O-])(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H4N2O10/c7-1(2(8)9)4(3(10)11,5(12)13)16-6(14)15/h1,7H,(H,8,9)(H,10,11)
InChIKeyINWUPXGRJWKFPC-UHFFFAOYSA-N
XLogP-2.30
TPSA190.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

trinitromethyl nitrate
CID 54309113
(3S)-2,2-difluoro-3-hydroxybutanedioic acid
CID 130639974
2-hydroxy-2-nitroacetic acid
CID 57258933
2-nitropropane-1,1,2-triol
CID 174858439
2-methyl-2-nitropropanedioic acid
CID 88728190
2-hydroxy-2-nitropropanoic acid
CID 90460213
2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid
CID 141081857
2-hydroxy-3-nitrobutanoic acid
CID 55299089
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
methane;2-nitrooxybutanoic acid
CID 173056358
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
CID 150295898

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid?
The IUPAC name of 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid (CID 174469906) is 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid.
What is the SMILES notation for 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid?
The canonical SMILES for 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid is O=C(O)C(O)C(O[N+](=O)[O-])(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid?
The InChIKey is INWUPXGRJWKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O10/c7-1(2(8)9)4(3(10)11,5(12)13)16-6(14)15/h1,7H,(H,8,9)(H,10,11).
What are the key properties of 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid?
3-hydroxy-2-nitro-2-nitrooxybutanedioic acid has a molecular weight of 240.08 g/mol, XLogP of -2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-nitro-2-nitrooxybutanedioic acid is sourced from PubChem (CID 174469906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).