2,3-dinitrobutanedioic acid;2-hydroxyacetic acid

C6H8N2O11 — CID 161141849

IUPAC2,3-dinitrobutanedioic acid;2-hydroxyacetic acid
SMILESO=C(O)C(C(C(=O)O)[N+](=O)[O-])[N+](=O)[O-].O=C(O)CO
InChIInChI=1S/C4H4N2O8.C2H4O3/c7-3(8)1(5(11)12)2(4(9)10)6(13)14;3-1-2(4)5/h1-2H,(H,7,8)(H,9,10);3H,1H2,(H,4,5)
InChIKeyUNNXHNLSTXNVBP-UHFFFAOYSA-N
MW284.13 g/mol
LogP-2.49
Rot. Bonds6

About 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid

2,3-dinitrobutanedioic acid;2-hydroxyacetic acid (PubChem CID 161141849) has the molecular formula C6H8N2O11 and a molecular weight of 284.13 g/mol. Its IUPAC name is 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid.

Molecular Properties

Compound Name2,3-dinitrobutanedioic acid;2-hydroxyacetic acid
PubChem CID161141849
Molecular FormulaC6H8N2O11
Molecular Weight284.13 g/mol
Exact Mass284.01
IUPAC Name2,3-dinitrobutanedioic acid;2-hydroxyacetic acid
SMILESO=C(O)C(C(C(=O)O)[N+](=O)[O-])[N+](=O)[O-].O=C(O)CO
InChIInChI=1S/C4H4N2O8.C2H4O3/c7-3(8)1(5(11)12)2(4(9)10)6(13)14;3-1-2(4)5/h1-2H,(H,7,8)(H,9,10);3H,1H2,(H,4,5)
InChIKeyUNNXHNLSTXNVBP-UHFFFAOYSA-N
XLogP-2.49
TPSA218.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
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

3,3-difluoro-2-nitropropanoic acid
CID 87346608
tetrakis(2-hydroxyacetic acid);silane
CID 173225780
CID 88684247
CID 88684247
bis(2-hydroxyacetic acid);methane
CID 158039555
3-hydroxy-2-nitramidopropanoic acid
CID 174359064
2-hydroxy-2-nitroacetic acid
CID 57258933
dioxidanium;bis(2-hydroxyacetic acid);manganese
CID 5232950
2-hydroxyacetic acid;silane;zirconium
CID 174940076
benzene;2-hydroxyacetic acid
CID 67764636
heptakis(2-hydroxyacetic acid);yttrium;zirconium
CID 154733245
acetylene;2-hydroxyacetic acid
CID 158693227
azane;2-hydroxyacetic acid;zirconium
CID 173458110

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid?
The IUPAC name of 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid (CID 161141849) is 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid.
What is the SMILES notation for 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid?
The canonical SMILES for 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid is O=C(O)C(C(C(=O)O)[N+](=O)[O-])[N+](=O)[O-].O=C(O)CO.
What is the InChIKey of 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid?
The InChIKey is UNNXHNLSTXNVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O8.C2H4O3/c7-3(8)1(5(11)12)2(4(9)10)6(13)14;3-1-2(4)5/h1-2H,(H,7,8)(H,9,10);3H,1H2,(H,4,5).
What are the key properties of 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid?
2,3-dinitrobutanedioic acid;2-hydroxyacetic acid has a molecular weight of 284.13 g/mol, XLogP of -2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrobutanedioic acid;2-hydroxyacetic acid is sourced from PubChem (CID 161141849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).