2,2-dinitropropanoic acid

C3H4N2O6 — CID 18360905

IUPAC2,2-dinitropropanoic acid
SMILESCC(C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N2O6/c1-3(2(6)7,4(8)9)5(10)11/h1H3,(H,6,7)
InChIKeyIKXGLGLZHXEECO-UHFFFAOYSA-N
MW164.07 g/mol
LogP-0.66
Rot. Bonds3

About 2,2-dinitropropanoic acid

2,2-dinitropropanoic acid (PubChem CID 18360905) has the molecular formula C3H4N2O6 and a molecular weight of 164.07 g/mol. Its IUPAC name is 2,2-dinitropropanoic acid.

Molecular Properties

Compound Name2,2-dinitropropanoic acid
PubChem CID18360905
Molecular FormulaC3H4N2O6
Molecular Weight164.07 g/mol
Exact Mass164.01
IUPAC Name2,2-dinitropropanoic acid
SMILESCC(C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N2O6/c1-3(2(6)7,4(8)9)5(10)11/h1H3,(H,6,7)
InChIKeyIKXGLGLZHXEECO-UHFFFAOYSA-N
XLogP-0.66
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.07
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,2-dinitropropanoic acid?
The IUPAC name of 2,2-dinitropropanoic acid (CID 18360905) is 2,2-dinitropropanoic acid.
What is the SMILES notation for 2,2-dinitropropanoic acid?
The canonical SMILES for 2,2-dinitropropanoic acid is CC(C(=O)O)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitropropanoic acid?
The InChIKey is IKXGLGLZHXEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O6/c1-3(2(6)7,4(8)9)5(10)11/h1H3,(H,6,7).
What are the key properties of 2,2-dinitropropanoic acid?
2,2-dinitropropanoic acid has a molecular weight of 164.07 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitropropanoic acid is sourced from PubChem (CID 18360905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).