2-nitropropanoic acid

C3H5NO4 — CID 14598772

IUPAC2-nitropropanoic acid
SMILESCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C3H5NO4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)
InChIKeyPTYVBEKOPJHZLJ-UHFFFAOYSA-N
MW119.08 g/mol
LogP-0.26
Rot. Bonds2

About 2-nitropropanoic acid

2-nitropropanoic acid (PubChem CID 14598772) has the molecular formula C3H5NO4 and a molecular weight of 119.08 g/mol. Its IUPAC name is 2-nitropropanoic acid.

Molecular Properties

Compound Name2-nitropropanoic acid
PubChem CID14598772
Molecular FormulaC3H5NO4
Molecular Weight119.08 g/mol
Exact Mass119.02
IUPAC Name2-nitropropanoic acid
SMILESCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C3H5NO4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)
InChIKeyPTYVBEKOPJHZLJ-UHFFFAOYSA-N
XLogP-0.26
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.08
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitropropanoic acid?
The IUPAC name of 2-nitropropanoic acid (CID 14598772) is 2-nitropropanoic acid.
What is the SMILES notation for 2-nitropropanoic acid?
The canonical SMILES for 2-nitropropanoic acid is CC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropropanoic acid?
The InChIKey is PTYVBEKOPJHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6).
What are the key properties of 2-nitropropanoic acid?
2-nitropropanoic acid has a molecular weight of 119.08 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropanoic acid is sourced from PubChem (CID 14598772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).