3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid

C12H16BrNO3 — CID 126629922

IUPAC3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid
SMILESCC1=CC(OCC(C)(C)C(=O)O)=NCC(Br)=C1
InChIInChI=1S/C12H16BrNO3/c1-8-4-9(13)6-14-10(5-8)17-7-12(2,3)11(15)16/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyQLIYWSALHTZZBQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.75
Rot. Bonds3

About 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid

3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid (PubChem CID 126629922) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid
PubChem CID126629922
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid
SMILESCC1=CC(OCC(C)(C)C(=O)O)=NCC(Br)=C1
InChIInChI=1S/C12H16BrNO3/c1-8-4-9(13)6-14-10(5-8)17-7-12(2,3)11(15)16/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyQLIYWSALHTZZBQ-UHFFFAOYSA-N
XLogP2.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-6-methyl-2-pyridinyl)oxy]-2,2-dimethylpropanoic acid
CID 175998774
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
CID 103588253
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-bromo-5-methylpyridine;2,2-dimethylbutanoic acid
CID 171538293
3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid (CID 126629922) is 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid is CC1=CC(OCC(C)(C)C(=O)O)=NCC(Br)=C1.
What is the InChIKey of 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid?
The InChIKey is QLIYWSALHTZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8-4-9(13)6-14-10(5-8)17-7-12(2,3)11(15)16/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid?
3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methyl-2H-azepin-7-yl)oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 126629922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).