methyl 2-(2-amino-4,5-dichlorophenyl)propanoate

C10H11Cl2NO2 — CID 67990867

IUPACmethyl 2-(2-amino-4,5-dichlorophenyl)propanoate
SMILESCOC(=O)C(C)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C10H11Cl2NO2/c1-5(10(14)15-2)6-3-7(11)8(12)4-9(6)13/h3-5H,13H2,1-2H3
InChIKeyKCNBKSFEPVIIPY-UHFFFAOYSA-N
MW248.11 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-(2-amino-4,5-dichlorophenyl)propanoate

methyl 2-(2-amino-4,5-dichlorophenyl)propanoate (PubChem CID 67990867) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is methyl 2-(2-amino-4,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4,5-dichlorophenyl)propanoate
PubChem CID67990867
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Namemethyl 2-(2-amino-4,5-dichlorophenyl)propanoate
SMILESCOC(=O)C(C)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C10H11Cl2NO2/c1-5(10(14)15-2)6-3-7(11)8(12)4-9(6)13/h3-5H,13H2,1-2H3
InChIKeyKCNBKSFEPVIIPY-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4,5-dichlorophenyl)propanoate?
The IUPAC name of methyl 2-(2-amino-4,5-dichlorophenyl)propanoate (CID 67990867) is methyl 2-(2-amino-4,5-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 2-(2-amino-4,5-dichlorophenyl)propanoate?
The canonical SMILES for methyl 2-(2-amino-4,5-dichlorophenyl)propanoate is COC(=O)C(C)c1cc(Cl)c(Cl)cc1N.
What is the InChIKey of methyl 2-(2-amino-4,5-dichlorophenyl)propanoate?
The InChIKey is KCNBKSFEPVIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-5(10(14)15-2)6-3-7(11)8(12)4-9(6)13/h3-5H,13H2,1-2H3.
What are the key properties of methyl 2-(2-amino-4,5-dichlorophenyl)propanoate?
methyl 2-(2-amino-4,5-dichlorophenyl)propanoate has a molecular weight of 248.11 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4,5-dichlorophenyl)propanoate is sourced from PubChem (CID 67990867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).