2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid

C14H10F3N3O4 — CID 67171731

IUPAC2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1nc(-c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)9-3-1-2-8(6-9)10-4-5-11(20(23)24)13(19-10)18-7-12(21)22/h1-6H,7H2,(H,18,19)(H,21,22)
InChIKeyPVVGKUXJPMNDDL-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.17
Rot. Bonds5

About 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid

2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid (PubChem CID 67171731) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid
PubChem CID67171731
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1nc(-c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)9-3-1-2-8(6-9)10-4-5-11(20(23)24)13(19-10)18-7-12(21)22/h1-6H,7H2,(H,18,19)(H,21,22)
InChIKeyPVVGKUXJPMNDDL-UHFFFAOYSA-N
XLogP3.17
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid (CID 67171731) is 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1nc(-c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is PVVGKUXJPMNDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)9-3-1-2-8(6-9)10-4-5-11(20(23)24)13(19-10)18-7-12(21)22/h1-6H,7H2,(H,18,19)(H,21,22).
What are the key properties of 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid?
2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 341.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 67171731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).