2-[(3-nitro-2-pyridinyl)amino]propanoic acid

C8H9N3O4 — CID 14390513

IUPAC2-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H9N3O4/c1-5(8(12)13)10-7-6(11(14)15)3-2-4-9-7/h2-5H,1H3,(H,9,10)(H,12,13)
InChIKeyOYLIRRTUXPFZAG-UHFFFAOYSA-N
MW211.18 g/mol
LogP0.87
Rot. Bonds4

About 2-[(3-nitro-2-pyridinyl)amino]propanoic acid

2-[(3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 14390513) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID14390513
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name2-[(3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H9N3O4/c1-5(8(12)13)10-7-6(11(14)15)3-2-4-9-7/h2-5H,1H3,(H,9,10)(H,12,13)
InChIKeyOYLIRRTUXPFZAG-UHFFFAOYSA-N
XLogP0.87
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.87
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-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]propanoic acid (CID 14390513) is 2-[(3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)amino]propanoic acid is CC(Nc1ncccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is OYLIRRTUXPFZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-5(8(12)13)10-7-6(11(14)15)3-2-4-9-7/h2-5H,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-[(3-nitro-2-pyridinyl)amino]propanoic acid?
2-[(3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 211.18 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 14390513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).