(2S)-2-nitrobutanedioate

C4H3NO6-2 — CID 156621405

IUPAC(2S)-2-nitrobutanedioate
SMILESO=C([O-])C[C@@H](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)/p-2/t2-/m0/s1
InChIKeyALYOQPBWHZJZLF-REOHCLBHSA-L
MW161.07 g/mol
LogP-3.48
Rot. Bonds4

About (2S)-2-nitrobutanedioate

(2S)-2-nitrobutanedioate (PubChem CID 156621405) has the molecular formula C4H3NO6-2 and a molecular weight of 161.07 g/mol. Its IUPAC name is (2S)-2-nitrobutanedioate.

Molecular Properties

Compound Name(2S)-2-nitrobutanedioate
PubChem CID156621405
Molecular FormulaC4H3NO6-2
Molecular Weight161.07 g/mol
Exact Mass161.00
IUPAC Name(2S)-2-nitrobutanedioate
SMILESO=C([O-])C[C@@H](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)/p-2/t2-/m0/s1
InChIKeyALYOQPBWHZJZLF-REOHCLBHSA-L
XLogP-3.48
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.07
LogP ≤ 5-3.48
H-Bond Donors ≤ 50
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 (2S)-2-nitrobutanedioate?
The IUPAC name of (2S)-2-nitrobutanedioate (CID 156621405) is (2S)-2-nitrobutanedioate.
What is the SMILES notation for (2S)-2-nitrobutanedioate?
The canonical SMILES for (2S)-2-nitrobutanedioate is O=C([O-])C[C@@H](C(=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2S)-2-nitrobutanedioate?
The InChIKey is ALYOQPBWHZJZLF-REOHCLBHSA-L. 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)/p-2/t2-/m0/s1.
What are the key properties of (2S)-2-nitrobutanedioate?
(2S)-2-nitrobutanedioate has a molecular weight of 161.07 g/mol, XLogP of -3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-nitrobutanedioate is sourced from PubChem (CID 156621405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).