2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid

C14H13ClN2O2 — CID 57005446

IUPAC2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid
SMILESCC(C(=O)O)c1cccnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2/c1-9(14(18)19)12-3-2-8-16-13(12)17-11-6-4-10(15)5-7-11/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyYQTWTODGRYIRKM-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.67
Rot. Bonds4

About 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid

2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid (PubChem CID 57005446) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid
PubChem CID57005446
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid
SMILESCC(C(=O)O)c1cccnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2/c1-9(14(18)19)12-3-2-8-16-13(12)17-11-6-4-10(15)5-7-11/h2-9H,1H3,(H,16,17)(H,18,19)
InChIKeyYQTWTODGRYIRKM-UHFFFAOYSA-N
XLogP3.67
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid (CID 57005446) is 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid is CC(C(=O)O)c1cccnc1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid?
The InChIKey is YQTWTODGRYIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9(14(18)19)12-3-2-8-16-13(12)17-11-6-4-10(15)5-7-11/h2-9H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid?
2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 57005446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).