(2-amino-5-bromophenyl) acetate

C8H8BrNO2 — CID 118649449

IUPAC(2-amino-5-bromophenyl) acetate
SMILESCC(=O)Oc1cc(Br)ccc1N
InChIInChI=1S/C8H8BrNO2/c1-5(11)12-8-4-6(9)2-3-7(8)10/h2-4H,10H2,1H3
InChIKeyJDKIMHITDQIYNF-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.96
Rot. Bonds1

About (2-amino-5-bromophenyl) acetate

(2-amino-5-bromophenyl) acetate (PubChem CID 118649449) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is (2-amino-5-bromophenyl) acetate.

Molecular Properties

Compound Name(2-amino-5-bromophenyl) acetate
PubChem CID118649449
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name(2-amino-5-bromophenyl) acetate
SMILESCC(=O)Oc1cc(Br)ccc1N
InChIInChI=1S/C8H8BrNO2/c1-5(11)12-8-4-6(9)2-3-7(8)10/h2-4H,10H2,1H3
InChIKeyJDKIMHITDQIYNF-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2-amino-5-bromophenyl) acetate?
The IUPAC name of (2-amino-5-bromophenyl) acetate (CID 118649449) is (2-amino-5-bromophenyl) acetate.
What is the SMILES notation for (2-amino-5-bromophenyl) acetate?
The canonical SMILES for (2-amino-5-bromophenyl) acetate is CC(=O)Oc1cc(Br)ccc1N.
What is the InChIKey of (2-amino-5-bromophenyl) acetate?
The InChIKey is JDKIMHITDQIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5(11)12-8-4-6(9)2-3-7(8)10/h2-4H,10H2,1H3.
What are the key properties of (2-amino-5-bromophenyl) acetate?
(2-amino-5-bromophenyl) acetate has a molecular weight of 230.06 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl) acetate is sourced from PubChem (CID 118649449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).