2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H10F3N3O5 — CID 115321257

IUPAC2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O5/c1-21-7-3-2-6(16(19)20)9(14-7)15(4-8(17)18)5-10(11,12)13/h2-3H,4-5H2,1H3,(H,17,18)
InChIKeyINKIXEAJZWAKFO-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.45
Rot. Bonds6

About 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 115321257) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID115321257
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O5/c1-21-7-3-2-6(16(19)20)9(14-7)15(4-8(17)18)5-10(11,12)13/h2-3H,4-5H2,1H3,(H,17,18)
InChIKeyINKIXEAJZWAKFO-UHFFFAOYSA-N
XLogP1.45
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.45
H-Bond Donors ≤ 51
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-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 115321257) is 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is COc1ccc([N+](=O)[O-])c(N(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is INKIXEAJZWAKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c1-21-7-3-2-6(16(19)20)9(14-7)15(4-8(17)18)5-10(11,12)13/h2-3H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.20 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 115321257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).