2-methyl-2-nitropropanoic acid

C4H7NO4 — CID 23422945

IUPAC2-methyl-2-nitropropanoic acid
SMILESCC(C)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H7NO4/c1-4(2,3(6)7)5(8)9/h1-2H3,(H,6,7)
InChIKeyFDRRRZCQTYAIMO-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.13
Rot. Bonds2

About 2-methyl-2-nitropropanoic acid

2-methyl-2-nitropropanoic acid (PubChem CID 23422945) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is 2-methyl-2-nitropropanoic acid.

Molecular Properties

Compound Name2-methyl-2-nitropropanoic acid
PubChem CID23422945
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Name2-methyl-2-nitropropanoic acid
SMILESCC(C)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H7NO4/c1-4(2,3(6)7)5(8)9/h1-2H3,(H,6,7)
InChIKeyFDRRRZCQTYAIMO-UHFFFAOYSA-N
XLogP0.13
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.13
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-methyl-2-nitropropanoic acid?
The IUPAC name of 2-methyl-2-nitropropanoic acid (CID 23422945) is 2-methyl-2-nitropropanoic acid.
What is the SMILES notation for 2-methyl-2-nitropropanoic acid?
The canonical SMILES for 2-methyl-2-nitropropanoic acid is CC(C)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-nitropropanoic acid?
The InChIKey is FDRRRZCQTYAIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4/c1-4(2,3(6)7)5(8)9/h1-2H3,(H,6,7).
What are the key properties of 2-methyl-2-nitropropanoic acid?
2-methyl-2-nitropropanoic acid has a molecular weight of 133.10 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitropropanoic acid is sourced from PubChem (CID 23422945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).