(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate

C10H12BrNO4 — CID 169174746

IUPAC(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate
SMILESCOc1cc(N)cc(OC)c1OC(=O)CBr
InChIInChI=1S/C10H12BrNO4/c1-14-7-3-6(12)4-8(15-2)10(7)16-9(13)5-11/h3-4H,5,12H2,1-2H3
InChIKeyYSPBABQVQQDTEB-UHFFFAOYSA-N
MW290.11 g/mol
LogP1.59
Rot. Bonds4

About (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate

(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate (PubChem CID 169174746) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate.

Molecular Properties

Compound Name(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate
PubChem CID169174746
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate
SMILESCOc1cc(N)cc(OC)c1OC(=O)CBr
InChIInChI=1S/C10H12BrNO4/c1-14-7-3-6(12)4-8(15-2)10(7)16-9(13)5-11/h3-4H,5,12H2,1-2H3
InChIKeyYSPBABQVQQDTEB-UHFFFAOYSA-N
XLogP1.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate?
The IUPAC name of (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate (CID 169174746) is (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate.
What is the SMILES notation for (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate?
The canonical SMILES for (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate is COc1cc(N)cc(OC)c1OC(=O)CBr.
What is the InChIKey of (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate?
The InChIKey is YSPBABQVQQDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-14-7-3-6(12)4-8(15-2)10(7)16-9(13)5-11/h3-4H,5,12H2,1-2H3.
What are the key properties of (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate?
(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate has a molecular weight of 290.11 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,6-dimethoxyphenyl) 2-bromoacetate is sourced from PubChem (CID 169174746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).