2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid

C9H9N3O7 — CID 150617261

IUPAC2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc([N+](=O)[O-])nc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O7/c1-9(2,8(13)14)19-5-3-4-6(11(15)16)10-7(5)12(17)18/h3-4H,1-2H3,(H,13,14)
InChIKeyIVDPRTCXASTAJY-UHFFFAOYSA-N
MW271.19 g/mol
LogP1.14
Rot. Bonds5

About 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid

2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid (PubChem CID 150617261) has the molecular formula C9H9N3O7 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid
PubChem CID150617261
Molecular FormulaC9H9N3O7
Molecular Weight271.19 g/mol
Exact Mass271.04
IUPAC Name2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc([N+](=O)[O-])nc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O7/c1-9(2,8(13)14)19-5-3-4-6(11(15)16)10-7(5)12(17)18/h3-4H,1-2H3,(H,13,14)
InChIKeyIVDPRTCXASTAJY-UHFFFAOYSA-N
XLogP1.14
TPSA145.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid (CID 150617261) is 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid is CC(C)(Oc1ccc([N+](=O)[O-])nc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid?
The InChIKey is IVDPRTCXASTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O7/c1-9(2,8(13)14)19-5-3-4-6(11(15)16)10-7(5)12(17)18/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid?
2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid has a molecular weight of 271.19 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid is sourced from PubChem (CID 150617261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).