2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H9F3N4O4 — CID 79825458

IUPAC2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])c(N)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F3N4O4/c1-8(7(17)18,9(10,11)12)15-5-3-2-4(16(19)20)6(13)14-5/h2-3H,1H3,(H,17,18)(H3,13,14,15)
InChIKeyWRZNYIYGFOLWLF-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.39
Rot. Bonds4

About 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79825458) has the molecular formula C9H9F3N4O4 and a molecular weight of 294.19 g/mol. Its IUPAC name is 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79825458
Molecular FormulaC9H9F3N4O4
Molecular Weight294.19 g/mol
Exact Mass294.06
IUPAC Name2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc([N+](=O)[O-])c(N)n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F3N4O4/c1-8(7(17)18,9(10,11)12)15-5-3-2-4(16(19)20)6(13)14-5/h2-3H,1H3,(H,17,18)(H3,13,14,15)
InChIKeyWRZNYIYGFOLWLF-UHFFFAOYSA-N
XLogP1.39
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79825458) is 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1ccc([N+](=O)[O-])c(N)n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is WRZNYIYGFOLWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O4/c1-8(7(17)18,9(10,11)12)15-5-3-2-4(16(19)20)6(13)14-5/h2-3H,1H3,(H,17,18)(H3,13,14,15).
What are the key properties of 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 294.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79825458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).