3-(2-chloro-5-methoxyanilino)propanoic acid

C10H12ClNO3 — CID 771649

IUPAC3-(2-chloro-5-methoxyanilino)propanoic acid
SMILESCOc1ccc(Cl)c(NCCC(=O)O)c1
InChIInChI=1S/C10H12ClNO3/c1-15-7-2-3-8(11)9(6-7)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyLNAFVOMCSWVASR-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.24
Rot. Bonds5

About 3-(2-chloro-5-methoxyanilino)propanoic acid

3-(2-chloro-5-methoxyanilino)propanoic acid (PubChem CID 771649) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyanilino)propanoic acid
PubChem CID771649
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name3-(2-chloro-5-methoxyanilino)propanoic acid
SMILESCOc1ccc(Cl)c(NCCC(=O)O)c1
InChIInChI=1S/C10H12ClNO3/c1-15-7-2-3-8(11)9(6-7)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyLNAFVOMCSWVASR-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyanilino)propanoic acid?
The IUPAC name of 3-(2-chloro-5-methoxyanilino)propanoic acid (CID 771649) is 3-(2-chloro-5-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-5-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(2-chloro-5-methoxyanilino)propanoic acid is COc1ccc(Cl)c(NCCC(=O)O)c1.
What is the InChIKey of 3-(2-chloro-5-methoxyanilino)propanoic acid?
The InChIKey is LNAFVOMCSWVASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-15-7-2-3-8(11)9(6-7)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-(2-chloro-5-methoxyanilino)propanoic acid?
3-(2-chloro-5-methoxyanilino)propanoic acid has a molecular weight of 229.66 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyanilino)propanoic acid is sourced from PubChem (CID 771649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).