3,3-difluoro-2-nitropropanoic acid

C3H3F2NO4 — CID 87346608

IUPAC3,3-difluoro-2-nitropropanoic acid
SMILESO=C(O)C(C(F)F)[N+](=O)[O-]
InChIInChI=1S/C3H3F2NO4/c4-2(5)1(3(7)8)6(9)10/h1-2H,(H,7,8)
InChIKeyOEZSFZDTNXZSKK-UHFFFAOYSA-N
MW155.06 g/mol
LogP-0.02
Rot. Bonds3

About 3,3-difluoro-2-nitropropanoic acid

3,3-difluoro-2-nitropropanoic acid (PubChem CID 87346608) has the molecular formula C3H3F2NO4 and a molecular weight of 155.06 g/mol. Its IUPAC name is 3,3-difluoro-2-nitropropanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-nitropropanoic acid
PubChem CID87346608
Molecular FormulaC3H3F2NO4
Molecular Weight155.06 g/mol
Exact Mass155.00
IUPAC Name3,3-difluoro-2-nitropropanoic acid
SMILESO=C(O)C(C(F)F)[N+](=O)[O-]
InChIInChI=1S/C3H3F2NO4/c4-2(5)1(3(7)8)6(9)10/h1-2H,(H,7,8)
InChIKeyOEZSFZDTNXZSKK-UHFFFAOYSA-N
XLogP-0.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.06
LogP ≤ 5-0.02
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 3,3-difluoro-2-nitropropanoic acid?
The IUPAC name of 3,3-difluoro-2-nitropropanoic acid (CID 87346608) is 3,3-difluoro-2-nitropropanoic acid.
What is the SMILES notation for 3,3-difluoro-2-nitropropanoic acid?
The canonical SMILES for 3,3-difluoro-2-nitropropanoic acid is O=C(O)C(C(F)F)[N+](=O)[O-].
What is the InChIKey of 3,3-difluoro-2-nitropropanoic acid?
The InChIKey is OEZSFZDTNXZSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2NO4/c4-2(5)1(3(7)8)6(9)10/h1-2H,(H,7,8).
What are the key properties of 3,3-difluoro-2-nitropropanoic acid?
3,3-difluoro-2-nitropropanoic acid has a molecular weight of 155.06 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-nitropropanoic acid is sourced from PubChem (CID 87346608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).