2-hydroxy-3-nitrobutanoic acid

C4H7NO5 — CID 55299089

IUPAC2-hydroxy-3-nitrobutanoic acid
SMILESCC(C(O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H7NO5/c1-2(5(9)10)3(6)4(7)8/h2-3,6H,1H3,(H,7,8)
InChIKeyIYVRETORXKGLKX-UHFFFAOYSA-N
MW149.10 g/mol
LogP-0.90
Rot. Bonds3

About 2-hydroxy-3-nitrobutanoic acid

2-hydroxy-3-nitrobutanoic acid (PubChem CID 55299089) has the molecular formula C4H7NO5 and a molecular weight of 149.10 g/mol. Its IUPAC name is 2-hydroxy-3-nitrobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-nitrobutanoic acid
PubChem CID55299089
Molecular FormulaC4H7NO5
Molecular Weight149.10 g/mol
Exact Mass149.03
IUPAC Name2-hydroxy-3-nitrobutanoic acid
SMILESCC(C(O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H7NO5/c1-2(5(9)10)3(6)4(7)8/h2-3,6H,1H3,(H,7,8)
InChIKeyIYVRETORXKGLKX-UHFFFAOYSA-N
XLogP-0.90
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 5-0.90
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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Related Compounds

(2R)-3-nitrobutan-2-ol
CID 57132293
2-hydroxy-2-nitroacetic acid
CID 57258933
2-chloro-3-methyl-4-nitropentanoic acid
CID 88654606
copper 1-nitroethanol
CID 87244389
azane;1-nitroethanol
CID 88789428
(2R,3S,4S)-2-hydroxy-3,4-dimethylhexanoic acid
CID 89397021
acetic acid;2-nitrohexan-3-ol
CID 57348377
CID 170844591
CID 170844591
2-(1-nitroethyl)hexanoic acid
CID 88804455
(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
CID 11095181
magnesium;propan-2-ol;dinitrate
CID 172773063
2-methyl-3-nitrobutane
CID 13185641

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nitrobutanoic acid?
The IUPAC name of 2-hydroxy-3-nitrobutanoic acid (CID 55299089) is 2-hydroxy-3-nitrobutanoic acid.
What is the SMILES notation for 2-hydroxy-3-nitrobutanoic acid?
The canonical SMILES for 2-hydroxy-3-nitrobutanoic acid is CC(C(O)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-nitrobutanoic acid?
The InChIKey is IYVRETORXKGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5/c1-2(5(9)10)3(6)4(7)8/h2-3,6H,1H3,(H,7,8).
What are the key properties of 2-hydroxy-3-nitrobutanoic acid?
2-hydroxy-3-nitrobutanoic acid has a molecular weight of 149.10 g/mol, XLogP of -0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nitrobutanoic acid is sourced from PubChem (CID 55299089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).