2-hydroxy-2-nitropropanoic acid

C3H5NO5 — CID 90460213

IUPAC2-hydroxy-2-nitropropanoic acid
SMILESCC(O)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C3H5NO5/c1-3(7,2(5)6)4(8)9/h7H,1H3,(H,5,6)
InChIKeyGATJSRHJVTYKBR-UHFFFAOYSA-N
MW135.07 g/mol
LogP-0.94
Rot. Bonds2

About 2-hydroxy-2-nitropropanoic acid

2-hydroxy-2-nitropropanoic acid (PubChem CID 90460213) has the molecular formula C3H5NO5 and a molecular weight of 135.07 g/mol. Its IUPAC name is 2-hydroxy-2-nitropropanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-nitropropanoic acid
PubChem CID90460213
Molecular FormulaC3H5NO5
Molecular Weight135.07 g/mol
Exact Mass135.02
IUPAC Name2-hydroxy-2-nitropropanoic acid
SMILESCC(O)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C3H5NO5/c1-3(7,2(5)6)4(8)9/h7H,1H3,(H,5,6)
InChIKeyGATJSRHJVTYKBR-UHFFFAOYSA-N
XLogP-0.94
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.07
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 88728190
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2-methyl-2-nitropropanamide
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2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-fluoro-2-nitropropanamide
CID 15731609
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-amino-4-methyl-4-nitropentanoic acid
CID 11469376
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
azane;bis(2,2-dimethylpropanamide);platinum;tetranitrate
CID 10930987
2-nitrobutan-2-ol
CID 87824287

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-nitropropanoic acid?
The IUPAC name of 2-hydroxy-2-nitropropanoic acid (CID 90460213) is 2-hydroxy-2-nitropropanoic acid.
What is the SMILES notation for 2-hydroxy-2-nitropropanoic acid?
The canonical SMILES for 2-hydroxy-2-nitropropanoic acid is CC(O)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-2-nitropropanoic acid?
The InChIKey is GATJSRHJVTYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO5/c1-3(7,2(5)6)4(8)9/h7H,1H3,(H,5,6).
What are the key properties of 2-hydroxy-2-nitropropanoic acid?
2-hydroxy-2-nitropropanoic acid has a molecular weight of 135.07 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-nitropropanoic acid is sourced from PubChem (CID 90460213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).