2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid

C14H13N3O4 — CID 13054259

IUPAC2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H13N3O4/c1-9(14(18)19)10-2-4-11(5-3-10)16-13-7-6-12(8-15-13)17(20)21/h2-9H,1H3,(H,15,16)(H,18,19)
InChIKeyIQAVEZUPTFVXCX-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid

2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid (PubChem CID 13054259) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid
PubChem CID13054259
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H13N3O4/c1-9(14(18)19)10-2-4-11(5-3-10)16-13-7-6-12(8-15-13)17(20)21/h2-9H,1H3,(H,15,16)(H,18,19)
InChIKeyIQAVEZUPTFVXCX-UHFFFAOYSA-N
XLogP2.92
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.92
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-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid (CID 13054259) is 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid is CC(C(=O)O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid?
The InChIKey is IQAVEZUPTFVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9(14(18)19)10-2-4-11(5-3-10)16-13-7-6-12(8-15-13)17(20)21/h2-9H,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid?
2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 13054259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).