Methyl 4-amino-2,6-dichlorobenzeneacetate

C9H9Cl2NO2 — CID 67021638

IUPACmethyl 2-(4-amino-2,6-dichlorophenyl)acetate
SMILESCOC(=O)CC1=C(C=C(C=C1Cl)N)Cl
InChIInChI=1S/C9H9Cl2NO2/c1-14-9(13)4-6-7(10)2-5(12)3-8(6)11/h2-3H,4,12H2,1H3
InChIKeyCGTBRJDCBUVUBG-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.30
Rot. Bonds3

About Methyl 4-amino-2,6-dichlorobenzeneacetate

Methyl 4-amino-2,6-dichlorobenzeneacetate (PubChem CID 67021638) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is methyl 2-(4-amino-2,6-dichlorophenyl)acetate.

Molecular Properties

Compound NameMethyl 4-amino-2,6-dichlorobenzeneacetate
PubChem CID67021638
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Namemethyl 2-(4-amino-2,6-dichlorophenyl)acetate
SMILESCOC(=O)CC1=C(C=C(C=C1Cl)N)Cl
InChIInChI=1S/C9H9Cl2NO2/c1-14-9(13)4-6-7(10)2-5(12)3-8(6)11/h2-3H,4,12H2,1H3
InChIKeyCGTBRJDCBUVUBG-UHFFFAOYSA-N
XLogP2.30
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity201

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.30
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 4-amino-2,6-dichlorobenzeneacetate?
The IUPAC name of Methyl 4-amino-2,6-dichlorobenzeneacetate (CID 67021638) is methyl 2-(4-amino-2,6-dichlorophenyl)acetate.
What is the SMILES notation for Methyl 4-amino-2,6-dichlorobenzeneacetate?
The canonical SMILES for Methyl 4-amino-2,6-dichlorobenzeneacetate is COC(=O)CC1=C(C=C(C=C1Cl)N)Cl.
What is the InChIKey of Methyl 4-amino-2,6-dichlorobenzeneacetate?
The InChIKey is CGTBRJDCBUVUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-14-9(13)4-6-7(10)2-5(12)3-8(6)11/h2-3H,4,12H2,1H3.
What are the key properties of Methyl 4-amino-2,6-dichlorobenzeneacetate?
Methyl 4-amino-2,6-dichlorobenzeneacetate has a molecular weight of 234.08 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-amino-2,6-dichlorobenzeneacetate is sourced from PubChem (CID 67021638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).