methyl 2-(3-amino-4-hydroxyphenyl)acetate

C9H11NO3 — CID 1475136

IUPACmethyl 2-(3-amino-4-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1ccc(O)c(N)c1
InChIInChI=1S/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3
InChIKeyCEPDWEWFQRUWPP-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.69
Rot. Bonds2

About methyl 2-(3-amino-4-hydroxyphenyl)acetate

methyl 2-(3-amino-4-hydroxyphenyl)acetate (PubChem CID 1475136) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 2-(3-amino-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-4-hydroxyphenyl)acetate
PubChem CID1475136
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 2-(3-amino-4-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1ccc(O)c(N)c1
InChIInChI=1S/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3
InChIKeyCEPDWEWFQRUWPP-UHFFFAOYSA-N
XLogP0.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-4-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-(3-amino-4-hydroxyphenyl)acetate (CID 1475136) is methyl 2-(3-amino-4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(3-amino-4-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(3-amino-4-hydroxyphenyl)acetate is COC(=O)Cc1ccc(O)c(N)c1.
What is the InChIKey of methyl 2-(3-amino-4-hydroxyphenyl)acetate?
The InChIKey is CEPDWEWFQRUWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3.
What are the key properties of methyl 2-(3-amino-4-hydroxyphenyl)acetate?
methyl 2-(3-amino-4-hydroxyphenyl)acetate has a molecular weight of 181.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-4-hydroxyphenyl)acetate is sourced from PubChem (CID 1475136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).