3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid

C14H11ClN2O3 — CID 175130491

IUPAC3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)Nc1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C14H11ClN2O3/c15-10-7-4-8-11(16-10)17-13(18)12(14(19)20)9-5-2-1-3-6-9/h1-8,12H,(H,19,20)(H,16,17,18)
InChIKeyRGWXKEPJRVSPGM-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.54
Rot. Bonds4

About 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid

3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid (PubChem CID 175130491) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid
PubChem CID175130491
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)Nc1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C14H11ClN2O3/c15-10-7-4-8-11(16-10)17-13(18)12(14(19)20)9-5-2-1-3-6-9/h1-8,12H,(H,19,20)(H,16,17,18)
InChIKeyRGWXKEPJRVSPGM-UHFFFAOYSA-N
XLogP2.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid (CID 175130491) is 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid is O=C(O)C(C(=O)Nc1cccc(Cl)n1)c1ccccc1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid?
The InChIKey is RGWXKEPJRVSPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-10-7-4-8-11(16-10)17-13(18)12(14(19)20)9-5-2-1-3-6-9/h1-8,12H,(H,19,20)(H,16,17,18).
What are the key properties of 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid?
3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid has a molecular weight of 290.71 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)amino]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 175130491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).