2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid

C9H10BrNO4 — CID 10683830

IUPAC2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid
SMILESCCOc1cc(C(=O)O)c(N)c(O)c1Br
InChIInChI=1S/C9H10BrNO4/c1-2-15-5-3-4(9(13)14)7(11)8(12)6(5)10/h3,12H,2,11H2,1H3,(H,13,14)
InChIKeySPDQKXJZOAOXNQ-UHFFFAOYSA-N
MW276.09 g/mol
LogP1.83
Rot. Bonds3

About 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid

2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid (PubChem CID 10683830) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid
PubChem CID10683830
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid
SMILESCCOc1cc(C(=O)O)c(N)c(O)c1Br
InChIInChI=1S/C9H10BrNO4/c1-2-15-5-3-4(9(13)14)7(11)8(12)6(5)10/h3,12H,2,11H2,1H3,(H,13,14)
InChIKeySPDQKXJZOAOXNQ-UHFFFAOYSA-N
XLogP1.83
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.83
H-Bond Donors ≤ 53
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 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid?
The IUPAC name of 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid (CID 10683830) is 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid is CCOc1cc(C(=O)O)c(N)c(O)c1Br.
What is the InChIKey of 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid?
The InChIKey is SPDQKXJZOAOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-2-15-5-3-4(9(13)14)7(11)8(12)6(5)10/h3,12H,2,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid?
2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid has a molecular weight of 276.09 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid is sourced from PubChem (CID 10683830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).