3-(4-chloroanilino)propanoic acid

C9H10ClNO2 — CID 2727812

IUPAC3-(4-chloroanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyYQOYIDOVKCGQTJ-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.23
Rot. Bonds4

About 3-(4-chloroanilino)propanoic acid

3-(4-chloroanilino)propanoic acid (PubChem CID 2727812) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 3-(4-chloroanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloroanilino)propanoic acid
PubChem CID2727812
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name3-(4-chloroanilino)propanoic acid
SMILESO=C(O)CCNc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyYQOYIDOVKCGQTJ-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)propanoic acid?
The IUPAC name of 3-(4-chloroanilino)propanoic acid (CID 2727812) is 3-(4-chloroanilino)propanoic acid.
What is the SMILES notation for 3-(4-chloroanilino)propanoic acid?
The canonical SMILES for 3-(4-chloroanilino)propanoic acid is O=C(O)CCNc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)propanoic acid?
The InChIKey is YQOYIDOVKCGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13).
What are the key properties of 3-(4-chloroanilino)propanoic acid?
3-(4-chloroanilino)propanoic acid has a molecular weight of 199.64 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)propanoic acid is sourced from PubChem (CID 2727812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).