2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid

C15H12BrNO4 — CID 169224678

IUPAC2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
SMILESNc1c(OCC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO4/c16-10-6-4-9(5-7-10)15(20)11-2-1-3-12(14(11)17)21-8-13(18)19/h1-7H,8,17H2,(H,18,19)
InChIKeyUQBQFYRZMUWPJJ-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid

2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid (PubChem CID 169224678) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
PubChem CID169224678
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
SMILESNc1c(OCC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO4/c16-10-6-4-9(5-7-10)15(20)11-2-1-3-12(14(11)17)21-8-13(18)19/h1-7H,8,17H2,(H,18,19)
InChIKeyUQBQFYRZMUWPJJ-UHFFFAOYSA-N
XLogP2.73
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
2-amino-3-[(4-bromophenyl)methoxy]benzoic acid
CID 82831410
2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601
CID 53396336
CID 53396336
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
(2-amino-3-cyclopropyloxyphenyl)-phenylmethanone
CID 90086550
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
(2-amino-5-fluorophenyl)-(4-bromophenyl)methanone
CID 13408104

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid (CID 169224678) is 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid is Nc1c(OCC(=O)O)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid?
The InChIKey is UQBQFYRZMUWPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-10-6-4-9(5-7-10)15(20)11-2-1-3-12(14(11)17)21-8-13(18)19/h1-7H,8,17H2,(H,18,19).
What are the key properties of 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid?
2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid has a molecular weight of 350.17 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid is sourced from PubChem (CID 169224678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).