2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid

C12H14BrNO3 — CID 117483102

IUPAC2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
SMILESCC1(C)Cc2cc(Br)cc(C(N)C(=O)O)c2O1
InChIInChI=1S/C12H14BrNO3/c1-12(2)5-6-3-7(13)4-8(10(6)17-12)9(14)11(15)16/h3-4,9H,5,14H2,1-2H3,(H,15,16)
InChIKeyAJTPUAMEZGBMLS-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.25
Rot. Bonds2

About 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid

2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid (PubChem CID 117483102) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
PubChem CID117483102
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
SMILESCC1(C)Cc2cc(Br)cc(C(N)C(=O)O)c2O1
InChIInChI=1S/C12H14BrNO3/c1-12(2)5-6-3-7(13)4-8(10(6)17-12)9(14)11(15)16/h3-4,9H,5,14H2,1-2H3,(H,15,16)
InChIKeyAJTPUAMEZGBMLS-UHFFFAOYSA-N
XLogP2.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
CID 117484788
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
2-amino-2-(7-bromo-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanol
CID 84813640
2-amino-2-(5-bromo-2,3-difluorophenyl)acetic acid
CID 84807691
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393
2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 77129596
2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
CID 82389430
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117397457
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-[formyl(methyl)amino]acetic acid
CID 64508159
(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one
CID 134093010

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
The IUPAC name of 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid (CID 117483102) is 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
The canonical SMILES for 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid is CC1(C)Cc2cc(Br)cc(C(N)C(=O)O)c2O1.
What is the InChIKey of 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
The InChIKey is AJTPUAMEZGBMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2)5-6-3-7(13)4-8(10(6)17-12)9(14)11(15)16/h3-4,9H,5,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid has a molecular weight of 300.15 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid is sourced from PubChem (CID 117483102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).