2-nitrobutanedioic acid

C4H5NO6 — CID 15230535

IUPAC2-nitrobutanedioic acid
SMILESO=C(O)CC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyALYOQPBWHZJZLF-UHFFFAOYSA-N
MW163.08 g/mol
LogP-0.81
Rot. Bonds4

About 2-nitrobutanedioic acid

2-nitrobutanedioic acid (PubChem CID 15230535) has the molecular formula C4H5NO6 and a molecular weight of 163.08 g/mol. Its IUPAC name is 2-nitrobutanedioic acid.

Molecular Properties

Compound Name2-nitrobutanedioic acid
PubChem CID15230535
Molecular FormulaC4H5NO6
Molecular Weight163.08 g/mol
Exact Mass163.01
IUPAC Name2-nitrobutanedioic acid
SMILESO=C(O)CC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)
InChIKeyALYOQPBWHZJZLF-UHFFFAOYSA-N
XLogP-0.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitrobutanedioic acid?
The IUPAC name of 2-nitrobutanedioic acid (CID 15230535) is 2-nitrobutanedioic acid.
What is the SMILES notation for 2-nitrobutanedioic acid?
The canonical SMILES for 2-nitrobutanedioic acid is O=C(O)CC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitrobutanedioic acid?
The InChIKey is ALYOQPBWHZJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-nitrobutanedioic acid?
2-nitrobutanedioic acid has a molecular weight of 163.08 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobutanedioic acid is sourced from PubChem (CID 15230535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).