2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid

C16H14BrNO5 — CID 141230693

IUPAC2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
SMILESCC(=O)Oc1ccc(NCc2cc(Br)ccc2O)cc1C(=O)O
InChIInChI=1S/C16H14BrNO5/c1-9(19)23-15-5-3-12(7-13(15)16(21)22)18-8-10-6-11(17)2-4-14(10)20/h2-7,18,20H,8H2,1H3,(H,21,22)
InChIKeyBBNCINZTRCBAAP-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.39
Rot. Bonds5

About 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid

2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid (PubChem CID 141230693) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
PubChem CID141230693
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
SMILESCC(=O)Oc1ccc(NCc2cc(Br)ccc2O)cc1C(=O)O
InChIInChI=1S/C16H14BrNO5/c1-9(19)23-15-5-3-12(7-13(15)16(21)22)18-8-10-6-11(17)2-4-14(10)20/h2-7,18,20H,8H2,1H3,(H,21,22)
InChIKeyBBNCINZTRCBAAP-UHFFFAOYSA-N
XLogP3.39
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 90384495
2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
CID 69401994
2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate
CID 150589249
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
4-[[2-(5-bromo-2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 171484439
5-[(5-bromo-2-methoxyphenyl)methylamino]-2-fluorobenzamide
CID 43705314

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid (CID 141230693) is 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid is CC(=O)Oc1ccc(NCc2cc(Br)ccc2O)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
The InChIKey is BBNCINZTRCBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-9(19)23-15-5-3-12(7-13(15)16(21)22)18-8-10-6-11(17)2-4-14(10)20/h2-7,18,20H,8H2,1H3,(H,21,22).
What are the key properties of 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid?
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid has a molecular weight of 380.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 141230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).