5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid

C11H12BrNO4 — CID 112620831

IUPAC5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
SMILESCNC(=O)COc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-6-3-7(12)4-8(11(15)16)10(6)17-5-9(14)13-2/h3-4H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDQTITELWNHVDBJ-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.58
Rot. Bonds4

About 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid

5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid (PubChem CID 112620831) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
PubChem CID112620831
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
SMILESCNC(=O)COc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-6-3-7(12)4-8(11(15)16)10(6)17-5-9(14)13-2/h3-4H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDQTITELWNHVDBJ-UHFFFAOYSA-N
XLogP1.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 112620836
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
N-methyl-2-(2,3,5,6-tetramethylphenoxy)acetamide
CID 894749
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylideneamino]acetamide
CID 2195651
3-[2-(methylamino)-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 18069619
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-[(2E)-2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]ethylidene]amino]acetamide
CID 6894955
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid (CID 112620831) is 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid is CNC(=O)COc1c(C)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is DQTITELWNHVDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-6-3-7(12)4-8(11(15)16)10(6)17-5-9(14)13-2/h3-4H,5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid?
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 112620831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).